Yr Athro Andrea Brancale

2024

• Padalino, G., Duggan, K., Mur, L. A. J., Maillard, J., Brancale, A. and Hoffmann, K. F. 2024. Compounds containing 2,3‐Bis(phenylamino) quinoxaline exhibit activity against methicillin‐resistant staphylococcus aureus, enterococcus faecalis, and their biofilms. MicrobiologyOpen 13(6), article number: e011. (10.1002/mbo3.70011)
• Tribble, J. R. et al. 2024. NMNAT2 is a druggable target to drive neuronal NAD production. Nature Communications 15(1), article number: 6256. (10.1038/s41467-024-50354-5)

2023

• Monti, L. et al. 2023. Structure‐activity relationships, tolerability and efficacy of microtubule‐active 1,2,4‐Triazolo[1,5‐ a ]pyrimidines as potential candidates to treat human African trypanosomiasis. ChemMedChem 18(20), article number: e202300193. (10.1002/cmdc.202300193)
• Padalino, G. et al. 2023. Chemical modulation of Schistosoma mansoni lysine specific demethylase 1 (SmLSD1) induces wide-scale biological and epigenomic changes. Wellcome Open Research 8, article number: 146. (10.12688/wellcomeopenres.18826.1)
• Xiang, H. et al. 2023. Biocatalytic and chemo-enzymatic synthesis of quinolines and 2‑quinolones by monoamine oxidase (MAO-N) and horseradish peroxidase (HRP) biocatalysts. ACS Catalysis 13(5), pp. 3370-3378. (10.1021/acscatal.2c05902)
• Pasqualetto, G., Zuanon, M., Brancale, A. and Young, M. T. 2023. Identification of the molecular determinants of antagonist potency in the allosteric binding pocket of human P2X4. Frontiers in Pharmacology 14 (10.3389/fphar.2023.1101023)
• Salerno, M. et al. 2023. Rational design of novel nucleoside analogues reveals potent antiviral agents for EV71. European Journal of Medicinal Chemistry 246, article number: 114942. (10.1016/j.ejmech.2022.114942)
• Pasqualetto, G., Zuanon, M., Brancale, A. and Young, M. T. 2023. Identification of a novel P2X7 antagonist using structure-based virtual screening. Frontiers in Pharmacology 13, article number: 1094607. (10.3389/fphar.2022.1094607)
• Alle, T. et al. 2023. Microtubule-stabilizing 1,2,4-Triazolo[1,5-a]pyrimidines as candidate therapeutics for neurodegenerative disease: Matched molecular pair analyses and computational studies reveal new structure-activity insights. Journal of Medicinal Chemistry 66(1), pp. 435-459. (10.1021/acs.jmedchem.2c01411)

2022

• Varricchio, C. et al. 2022. Geneticin shows selective antiviral activity against SARS-CoV-2 by interfering with programmed -1 ribosomal frameshifting. Antiviral Research 208, article number: 105452. (10.1016/j.antiviral.2022.105452)
• Giancotti, G. et al. 2022. Structural investigations on novel non-nucleoside inhibitors of human norovirus polymerase. Viruses 15(1), article number: 74. (10.3390/v15010074)
• Picarazzi, F. et al. 2022. Identification of small molecular chaperones binding p23h mutant opsin through an in silico structure-based approach. Journal of Chemical Information and Modeling 62(22), pp. 5794-5805. (10.1021/acs.jcim.2c01040)
• Brancale, A. et al. 2022. Meeting report: 34th international conference on antiviral research. Antiviral Chemistry and Chemotherapy 30, pp. 1-24. (10.1177/20402066221130853)
• Menendez-Gonzalez, J. B., Strange, K. E., Bassetto, M., Brancale, A., Rodrigues, N. P. and Ferla, S. 2022. Ligand-based discovery of a novel GATA2 inhibitor targeting acute myeloid leukemia cells. Frontiers In Drug Discovery 2, article number: 1013229. (10.3389/fddsv.2022.1013229)
• Romagnoli, R. et al. 2022. Design, synthesis and biological investigation of 2-anilino triazolopyrimidines as tubulin polymerization inhibitors with anticancer activities. Pharmaceuticals 15(8), article number: e1031. (10.3390/ph15081031)
• Hucke, F. I. L., Bestehorn-Willmann, M., Bassetto, M., Brancale, A., Zanetta, P. and Bugert, J. J. 2022. CHIKV strains Brazil (wt) and Ross (lab-adapted) differ with regard to cell host range and antiviral sensitivity and show CPE in human glioblastoma cell lines U138 and U251. Virus Genes 58, pp. 188-202. (10.1007/s11262-022-01892-x)
• Narayanan, A. et al. 2022. Identification of SARS-CoV-2 inhibitors targeting Mpro and PLpro using in-cell-protease assay. Communications Biology 5(1), article number: 169. (10.1038/s42003-022-03090-9)
• Hurdiss, D. L. et al. 2022. Fluoxetine targets an allosteric site in the enterovirus 2C AAA+ ATPase and stabilizes a ring-shaped hexameric complex. Science Advances 8(1), article number: eabj7615. (10.1126/sciadv.abj7615)

2021

• Padalino, G. et al. 2021. Anti-schistosomal activities of quinoxaline-containing compounds: From hit identification to lead optimisation. European Journal of Medicinal Chemistry 226, article number: 113823. (10.1016/j.ejmech.2021.113823)
• Pasqualetto, G., Pileggi, E., Schepelmann, M., Varricchio, C., Rozanowska, M., Brancale, A. and Bassetto, M. 2021. Ligand-based rational design, synthesis and evaluation of novel potential chemical chaperones for opsin. European Journal of Medicinal Chemistry 226, article number: 113841. (10.1016/j.ejmech.2021.113841)
• Gulotta, M. R., Brambilla, R., Perricone, U. and Brancale, A. 2021. A rational design of α-helix-shaped peptides employing the hydrogen-bond surrogate approach: A modulation strategy for Ras-RasGRF1 interaction in neuropsychiatric disorders. Pharmaceuticals 14(11), article number: 1099. (10.3390/ph14111099)
• Bassetto, M. and Brancale, A. 2021. The search for antivirals to treat alphavirus infections. In: Annual Reports in Medicinal Chemistry., Vol. 57. Coronaviruses and other Novel Antiviral Targets Elsevier, pp. 133-151., (10.1016/bs.armc.2021.09.002)
• Queirós-Reis, L., Gomes da Silva, P., Gonçalves, J., Brancale, A., Bassetto, M. and Mesquita, J. R. 2021. SARS-CoV-2 virus-host interaction: currently available structures and implications of variant emergence on infectivity and immune response. International Journal of Molecular Sciences 22(19), article number: 10836. (10.3390/ijms221910836)
• Menzies, G., Prior, I. A., Brancale, A., Reed, S. H. and Lewis, P. D. 2021. Carcinogen-induced DNA structural distortion differences in the RAS gene isoforms; the importance of local sequence. BMC Chemistry 15, article number: 51. (10.1186/s13065-021-00777-8)
• Ferla, S. et al. 2021. Structure-activity relationship studies on novel antiviral agents for norovirus infections. Microorganisms 9(9), article number: 1795. (10.3390/microorganisms9091795)
• Romagnoli, R. et al. 2021. Concise synthesis and biological evaluation of 2-Aryl-3-Anilinobenzo[b]thiophene derivatives as potent apoptosis-inducing agents. Bioorganic Chemistry 112, article number: 104919. (10.1016/j.bioorg.2021.104919)
• Francisco, K. R., Varricchio, C., Paniak, T. J., Kozlowski, M. C., Brancale, A. and Ballatore, C. 2021. Structure property relationships of N-acylsulfonamides and related bioisosteres. European Journal of Medicinal Chemistry 218, article number: 113399. (10.1016/j.ejmech.2021.113399)
• Gulotta, M. R., De Simone, G., John, J., Perricone, U. and Brancale, A. 2021. A computer-based methodology to design non-standard peptides potentially able to prevent HOX-PBX1-associated cancer diseases. International Journal of Molecular Sciences 22(11), article number: 5670. (10.3390/ijms22115670)
• Soukupova, J. et al. 2021. The discovery of a novel anti-metastatic Bcl3 inhibitor. Molecular Cancer Therapeutics 10(5), pp. 775-786. (10.1158/1535-7163.MCT-20-0283)
• Eigel, D. et al. 2021. Sulfonated cryogel scaffolds for focal delivery in ex-vivo brain tissue cultures. Biomaterials 271, article number: 120712. (10.1016/j.biomaterials.2021.120712)
• Romagnoli, R. et al. 2021. A facile synthesis of diaryl pyrroles led to the discovery of potent colchicine site antimitotic agents. European Journal of Medicinal Chemistry 214, article number: 113229. (10.1016/j.ejmech.2021.113229)
• Flude, B. M. et al. 2021. Targeting the complement serine protease MASP-2 as a therapeutic strategy for coronavirus infections. Viruses 13(2), article number: 312. (10.3390/v13020312)
• Oukoloff, K. et al. 2021. Evaluation of the structure-activity relationship of microtubule-targeting 1,2,4-Triazolo[1,5-a]pyrimidines identifies new candidates for neurodegenerative tauopathies. Journal of Medicinal Chemistry 64(2), pp. 1073-1102. (10.1021/acs.jmedchem.0c01605)
• Ng, W. S. V. et al. 2021. New avenues for therapy in mitochondrial optic neuropathies. Therapeutic Advances in Rare Disease 2, pp. 1-14. (10.1177/26330040211029037)

2020

• Grimes, L., Griffiths, J., Pasqualetto, G., Brancale, A., Kemp, P. J., Young, M. T. and van der Goes van Naters, W. 2020. Drosophila taste neurons as an agonist-screening platform for P2X receptors. Scientific Reports 10, article number: 8292. (10.1038/s41598-020-65169-9)
• Bufano, M. et al. 2020. Modeling Epac1 interactions with the allosteric inhibitor AM-001 by co-solvent molecular dynamics. Journal of Computer-Aided Molecular Design 34, pp. 1171-1179. (10.1007/s10822-020-00332-y)
• ter Horst, S., Fernandez-Garcia, Y., Bassetto, M., Günther, S., Brancale, A., Neyts, J. and Rocha-Pereira, J. 2020. Enhanced efficacy of endonuclease inhibitor baloxavir acid against orthobunyaviruses when used in combination with ribavirin. Journal of Antimicrobial Chemotherapy 75(11), pp. 3189-3193. (10.1093/jac/dkaa337)
• Fernández-García, Y. et al. 2020. Diketo acids inhibit the cap-snatching endonuclease of several Bunyavirales. Antiviral Research 183, article number: 104947. (10.1016/j.antiviral.2020.104947)
• Varricchio, C., Beirne, K., Aeschlimann, P., Heard, C., Rozanowska, M., Votruba, M. and Brancale, A. 2020. Discovery of Novel 2-Aniline-1,4-naphthoquinones as potential new drug treatment for Leber’s hereditary optic neuropathy (LHON). Journal of Medicinal Chemistry 63(22), pp. 13638 -13655. (10.1021/acs.jmedchem.0c00942)
• Thames, J. E. et al. 2020. Synthesis and biological evaluation of novel flexible nucleoside analogues that inhibit flavivirus replication in vitro. Bioorganic and Medicinal Chemistry 28(22), article number: 115713. (10.1016/j.bmc.2020.115713)
• Padalino, G., Chalmers, I. W., Brancale, A. and Hoffmann, K. F. 2020. Identification of 6-(piperazin-1-yl)-1,3,5-triazine as a chemical scaffold with broad anti-schistosomal activities. Wellcome Open Research 5, article number: 169. (10.12688/wellcomeopenres.16069.2)
• Bauer, L. et al. 2020. Rational design of highly potent broad-spectrum enterovirus inhibitors targeting the nonstructural protein 2C. PLOS Biology 18(11), article number: e3000904. (10.1371/journal.pbio.3000904)
• Pasqualetto, G. et al. 2020. Computational studies towards the identification of novel rhodopsin-binding compounds as chemical chaperones for misfolded opsins. Molecules 25(21), article number: 4904. (10.3390/molecules25214904)
• Zelek, W. M., Menzies, G. E., Brancale, A., Stockinger, B. and Morgan, B. P. 2020. Characterising the original anti-C5 function-blocking antibody, BB5.1, for species specificity, mode of action and interactions with C5. Immunology 161(2), pp. 103-113., article number: Volume161, Issue2 October 2020 Pages 103-113. (10.1111/imm.13228)
• Bassetto, M. et al. 2020. Novel nucleoside analogues as affective antiviral agents for Zika virus infections. Molecules 25(20), article number: 4813. (10.3390/molecules25204813)
• Newland, B. et al. 2020. Focal drug administration via heparin-containing cryogel microcarriers reduces cancer growth and metastasis. Carbohydrate Polymers 245, article number: 116504. (10.1016/j.carbpol.2020.116504)
• Oliva, P. et al. 2020. Design, synthesis, in vitro and in vivo biological evaluation of 2-amino-3-aroylbenzo[b]furan derivatives as highly potent tubulin polymerization inhibitors. European Journal of Medicinal Chemistry 200, article number: 112448. (10.1016/j.ejmech.2020.112448)
• Manganaro, R. et al. 2020. Synthesis and antiviral effect of novel fluoxetine analogues as enterovirus 2C inhibitors. Antiviral Research 178, article number: 104781. (10.1016/j.antiviral.2020.104781)
• Zhao, F. et al. 2020. Monoamine oxidase (MAO-N) biocatalyzed synthesis of indoles from indolines prepared via photocatalytic cyclization/arylative dearomatization. ACS Catalysis 10(11), pp. 6414-6421. (10.1021/acscatal.0c01351)
• Varricchio, C., Beirne, K., Heard, C., Newland, B., Rozanowska, M., Brancale, A. and Votruba, M. 2020. The ying and yang of idebenone: Not too little, not too much - cell death in NQO1 deficient cells and the mouse retina. Free Radical Biology and Medicine 152, pp. 551-560. (10.1016/j.freeradbiomed.2019.11.030)
• Bugert, J. J., Hucke, F., Zanetta, P., Bassetto, M. and Brancale, A. 2020. Antivirals in medical biodefense. Virus Genes 56(2), pp. 150-167. (10.1007/s11262-020-01737-5)
• Ferla, S. et al. 2020. Rational modifications, synthesis and biological evaluation of new potential antivirals for RSV designed to target the M2-1 protein. Bioorganic and Medicinal Chemistry 28(8), article number: 115401. (10.1016/j.bmc.2020.115401)
• Hewitt, M. G. et al. 2020. In Vitro Topical Delivery of Chlorhexidine to the Cornea: Enhancement Using Drug-Loaded Contact Lenses and β-Cyclodextrin Complexation, and the Importance of Simulating Tear Irrigation. Molecular Pharmaceutics 17(4), pp. 1428-1441. (10.1021/acs.molpharmaceut.0c00140)
• Romagnoli, R. et al. 2020. Synthesis and biological evaluation of new antitubulin agents containing 2-(3?,4?,5?-trimethoxyanilino)-3,6-disubstituted-4,5,6,7-tetrahydrothieno[2,3-c]pyridine scaffold. Molecules 25(7), article number: 1690. (10.3390/molecules25071690)
• Albulescu, I. C. et al. 2020. Suramin inhibits Chikungunya virus replication by interacting with virions and blocking the early steps of infection. Viruses 12(3), article number: 314. (10.3390/v12030314)

2019

• Giancotti, G. et al. 2019. A new antiviral scaffold for human norovirus identified with computer-aided approaches on the viral polymerase. Scientific Reports 9(1), article number: 18413. (10.1038/s41598-019-54903-7)
• Padalino, G. et al. 2019. The repositioning of epigenetic probes/inhibitors identifies new anti-schistosomal lead compounds and chemotherapeutic targets. PLOS Neglected Tropical Diseases 13(11), article number: e0007693. (10.1371/journal.pntd.0007693)
• Pertusati, F., Ferla, S., Bassetto, M., Brancale, A., Kandil, S., Westwell, A. D. and McGuigan, C. 2019. A new series of bicalutamide, enzalutamide and enobosarm derivatives carrying pentafluorosulfanyl (SF5) and pentafluoroethyl (C2F5) substituents: Improved antiproliferative agents against prostate cancer. European Journal of Medicinal Chemistry 180, pp. 1-14. (10.1016/j.ejmech.2019.07.001)
• Bauer, L. et al. 2019. Fluoxetine inhibits enterovirus replication by targeting the viral 2C protein in a stereospecific manner. ACS Infectious Diseases 5(9), pp. 1609-1623. (10.1021/acsinfecdis.9b00179)
• Pasqualetto, G. et al. 2019. Novel small-molecule chaperones to overcome opsin misfolding, mistrafficking and aggregation in retinal blinding diseases. Presented at: 2019 ARVO Annual Meeting, Vancouver, Canada, 28 April - 02 May 2019Investigative ophthalmology & visual science, Vol. 60. Vol. 9. ARVO
• Bordoni, C., Cima, C. M., Azzali, E., Costantino, G. and Brancale, A. 2019. Microwave-assisted organic synthesis of nucleoside ProTide analogues. RSC Advances 9(35), pp. 20113-20117. (10.1039/C9RA01754B)
• Płaszczyca, A. et al. 2019. A novel interaction between dengue virus nonstructural protein 1 and the NS4A-2K-4B precursor is required for viral RNA replication but not for formation of the membranous replication organelle. PLoS Pathogens 15(5), article number: e1007736. (10.1371/journal.ppat.1007736)
• Pileggi, E., Pasqualetto, G., Rozanowska, M., Brancale, A. and Bassetto, M. 2019. Development of novel treatments against inherited blinding diseases Retinitis pigmentosa and Leber's congenital amaurosis [Abstract]. Abstracts of Papers of the American Chemical Society 257, article number: 318.
• Morigi, R. et al. 2019. Synthesis, in vitro and in vivo biological evaluation of substituted 3-(5-imidazo[2,1-b]thiazolylmethylene)-2-indolinones as new potent anticancer agents. European Journal of Medicinal Chemistry 166, pp. 514-530. (10.1016/j.ejmech.2019.01.049)
• Bassetto, M., Van Dycke, J., Neyts, J., Brancale, A. and Rocha-Pereira, J. 2019. Targeting the viral polymerase of diarrhea-causing viruses as a strategy to develop a single broad-spectrum antiviral therapy. Viruses 11(2), article number: 173. (10.3390/v11020173)
• Romagnoli, R. et al. 2019. Design, synthesis, and biological evaluation of 6-Substituted Thieno[3,2-d]pyrimidine analogues as dual epidermal growth factor receptor kinase and microtubule inhibitors. Journal of Medicinal Chemistry 62(3), pp. 1274-1290. (10.1021/acs.jmedchem.8b01391)
• Fosu-Mensah, N. A., Jiang, W., Brancale, A., Cai, J. and Westwell, A. D. 2019. The discovery of purine-based agents targeting triple-negative breast cancer and the αB-crystallin/VEGF protein-protein interaction. Medicinal Chemistry Research 28(2), pp. 182-202. (10.1007/s00044-018-2275-9)

2018

• Padalino, G., Ferla, S., Brancale, A., Chalmers, I. W. and Hoffmann, K. F. 2018. Combining bioinformatics, cheminformatics, functional genomics and whole organism approaches for identifying epigenetic drug targets in Schistosoma mansoni. International Journal for Parasitology: Drugs and Drug Resistance 8(3), pp. 559-570. (10.1016/j.ijpddr.2018.10.005)
• Bauer, L. et al. 2018. Structure-activity relationship study of itraconazole, a broad-range inhibitor of picornavirus replication that targets oxysterol-binding protein (OSBP). Antiviral Research 156, pp. 55-63. (10.1016/j.antiviral.2018.05.010)
• Romagnoli, R. et al. 2018. 3-Aryl/Heteroaryl-5-amino-1-(3′,4′,5′-trimethoxybenzoyl)-1,2,4-triazoles as antimicrotubule agents. design, synthesis, antiproliferative activity and inhibition of tubulin polymerization. Bioorganic Chemistry 80, pp. 361-374. (10.1016/j.bioorg.2018.06.037)
• Giancotti, G. et al. 2018. Rational modifications on a benzylidene-acrylohydrazide antiviral scaffold, synthesis and evaluation of bioactivity against Chikungunya virus. European Journal of Medicinal Chemistry 149, pp. 56-68. (10.1016/j.ejmech.2018.02.054)
• Ferla, S. et al. 2018. In silico screening for human norovirus antivirals reveals a novel non-nucleoside inhibitor of the viral polymerase. Scientific Reports 8(4129), article number: 4129. (10.1038/s41598-018-22303-y)
• Tardugno, R. et al. 2018. Design, synthesis and evaluation against Chikungunya virus of novel small-molecule antiviral agents. Bioorganic and Medicinal Chemistry 26(4), pp. 869-874. (10.1016/j.bmc.2018.01.002)
• Pasqualetto, G., Brancale, A. and Young, M. T. 2018. The molecular determinants of small-molecule ligand binding at P2X receptors. Frontiers in Pharmacology 9, article number: 58. (10.3389/fphar.2018.00058)
• Slusarczyk, M., Ferla, S., Brancale, A. and McGuigan, C. 2018. Synthesis and biological evaluation of 6-substituted-5-fluorouridine ProTides. Bioorganic and Medicinal Chemistry 26(3), pp. 551-565. (10.1016/j.bmc.2017.11.037)
• Ferrara, M. et al. 2018. Small molecules targeted to the microtubule-Hec1 interaction inhibit cancer cell growth through microtubule stabilization. Oncogene 37, pp. 231-240. (10.1038/onc.2017.320)
• Romagnoli, R. et al. 2018. 2-Alkoxycarbonyl-3-arylamino-5-substituted thiophenes as a novel class of antimicrotubule agents: Design, synthesis, cell growth and tubulin polymerization inhibition. European Journal of Medicinal Chemistry 143, pp. 683-698. (10.1016/j.ejmech.2017.11.096)

2017

• Lauder, S. N. et al. 2017. Networks of enzymatically oxidized membrane lipids support calcium-dependent coagulation factor binding to maintain hemostasis. Science Signaling 10(507), article number: eaan2787. (10.1126/scisignal.aan2787)
• Netzler, N. E. et al. 2017. Broad-spectrum non-nucleoside inhibitors for caliciviruses. Antiviral Research 146, pp. 65-75. (10.1016/j.antiviral.2017.07.014)
• Derudas, M. et al. 2017. Virtual screening of acyclovir derivatives as potential antiviral agents: design, synthesis, and biological evaluation of new acyclic nucleoside protides. Journal of Medicinal Chemistry 60(18), pp. 7876-7896. (10.1021/acs.jmedchem.7b01009)
• Famiglini, V. et al. 2017. Chiral indolylarylsulfone non-nucleoside reverse transcriptase inhibitors as new potent and broad spectrum anti-HIV-1 agents. Journal of Medicinal Chemistry 60(15), pp. 6528-6547. (10.1021/acs.jmedchem.6b01906)
• Bassetto, M., Ferla, S., Giancotti, G., Pertusati, F., Westwell, A. D., Brancale, A. and McGuigan, C. 2017. Rational design and synthesis of novel phenylsulfonyl-benzamides as anti-prostate cancer agents. MedChemComm 8(7), pp. 1414-1420. (10.1039/C7MD00164A)
• La Regina, G. et al. 2017. 3-Aroyl-1,4-diarylpyrroles inhibit chronic myeloid leukemia cell growth through an interaction with tubulin. ACS Medicinal Chemistry Letters 8(5), pp. 521-526. (10.1021/acsmedchemlett.7b00022)
• James, E., Pertusati, F., Brancale, A. and McGuigan, C. 2017. Kinase-independent phosphoramidate S1P1 receptor agonist benzyl ether derivatives. Biorganic and Medicinal Chemistry Letters 27(6), pp. 1371-1378. (10.1016/j.bmcl.2017.02.011)
• Brancale, A., Shailubhai, K., Ferla, S., Ricci, A., Bassetto, M. and Jacob, G. S. 2017. Therapeutically targeting guanylate cyclase-C: computational modeling of plecanatide, a uroguanylin analog. Pharmacology Research & Perspectives 5(2), article number: e00295. (10.1002/prp2.295)
• Bassetto, M., Leyssen, P., Neyts, J., Yerukhimovich, M. M., Frick, D. N. and Brancale, A. 2017. Shape-based virtual screening, synthesis and evaluation of novel pyrrolone derivatives as antiviral agents against HCV. Bioorganic & Medicinal Chemistry Letters 27(4), pp. 936-940. (10.1016/j.bmcl.2016.12.087)
• Hamdy, R. et al. 2017. Synthesis and evaluation of 5-(1H-indol-3-yl)-N-aryl-1,3,4-oxadiazol-2-amines as Bcl-2 inhibitory anticancer agents. Bioorganic & Medicinal Chemistry Letters 27(4), pp. 1037-1040. (10.1016/j.bmcl.2016.12.061)
• Ziedan, N. I. et al. 2017. Virtual screening, SAR and discovery of 5-(indole-3-yl)-2-[(2-nitrophenyl)amino] [1,3,4]-oxadiazole as a novel Bcl-2 inhibitor. Chemical Biology and Drug Design (10.1111/cbdd.12936)
• Bassetto, M., Leyssen, P., Neyts, J., Yerukhimovich, M. M., Frick, D. N., Courtney-Smith, M. and Brancale, A. 2017. In silico identification, design and synthesis of novel piperazine-based antiviral agents targeting the hepatitis C virus helicase. European Journal of Medicinal Chemistry 125, pp. 1115-1131. (10.1016/j.ejmech.2016.10.043)
• Romagnoli, R. et al. 2017. Synthesis and Biological Evaluation of 2-Methyl-4,5-Disubstituted Oxazoles as a Novel Class of Highly Potent Antitubulin Agents. Scientific Reports 7, article number: 46356. (10.1038/srep46356)

2016

• Kandil, S., Balzarini, J., Rat, S., Brancale, A., Westwell, A. D. and McGuigan, C. 2016. ProTides of BVdU as potential anticancer agents upon efficient intracellular delivery of their activated metabolites. Biorganic and Medicinal Chemistry Letters 26(23), pp. 5618-5623. (10.1016/j.bmcl.2016.10.077)
• Bassetto, M., Massarotti, A., Coluccia, A. and Brancale, A. 2016. Structural biology in antiviral drug discovery. Current Opinion in Pharmacology 30, pp. 116-130. (10.1016/j.coph.2016.08.014)
• Papale, A. et al. 2016. Impairment of cocaine-mediated behaviours in mice by clinically relevant Ras-ERK inhibitors. eLife 5, article number: e17111. (10.7554/eLife.17111)
• Bassetto, M., Ferla, S., Pertusati, F., Kandil, S., Westwell, A., Brancale, A. and McGuigan, C. 2016. Design and synthesis of novel bicalutamide and enzalutamide derivatives as antiproliferative agents for the treatment of prostate cancer. European Journal of Medicinal Chemistry 118, pp. 230-243. (10.1016/j.ejmech.2016.04.052)
• Ferla, S., Bassetto, M., Pertusati, F., Kandil, S., Westwell, A. D., Brancale, A. and McGuigan, C. 2016. Rational design and synthesis of novel anti-prostate cancer agents bearing a 3,5-bis-trifluoromethylphenyl moiety. Bioorganic and Medicinal Chemistry Letters 26(15), pp. 3636-3640. (10.1016/j.bmcl.2016.06.001)
• Bassetto, M., Leyssen, P., Neyts, J., Yerukhimovich, M. M., Frick, D. N. and Brancale, A. 2016. Computer-aided identification, synthesis and evaluation of substituted thienopyrimidines as novel inhibitors of HCV replication. European Journal of Medicinal Chemistry (10.1016/j.ejmech.2016.07.035)
• Romagnoli, R. et al. 2016. Design and synthesis of potent in vitro and in vivo anticancer agents based on 1-(3′,4′,5′-Trimethoxyphenyl)- 2-Aryl-1H-Imidazole. Scientific Reports 6, pp. 26602. (10.1038/srep26602)
• Fedora, G. et al. 2016. Identification of novel 2-(1H-Indol-1-yl)benzohydrazides CXCR4 ligands impairing breast cancer growth and motility. Future Medicinal Chemistry 8(2), pp. 93-106. (10.4155/fmc.15.176)
• Grande, F. et al. 2016. Quercetin derivatives as novel antihypertensive agents: Synthesis and physiological characterization. European Journal of Pharmaceutical Sciences 82, pp. 161-170. (10.1016/j.ejps.2015.11.021)
• Coluccia, A. et al. 2016. Structure-based virtual screening to get new scaffold inhibitors of the Ser/Thr protein kinase PknB from mycobacterium tuberculosis. Letters in Drug Design & Discovery 13(10), pp. 1012-1018. (10.2174/1570180813666160801162204)

2015

• Cancellieri, M., Bassetto, M., Widjaja, I., van Kuppeveld, F., de Haan, C. A. and Brancale, A. 2015. In silico structure-based design and synthesis of novel anti-RSV compounds. Antiviral Research 122, pp. 46-50. (10.1016/j.antiviral.2015.08.003)
• Menzies, G., Reed, S. H., Brancale, A. and Lewis, P. D. 2015. Base damage, local sequence context and TP53 mutation hotspots: a molecular dynamics study of benzo[a]pyrene induced DNA distortion and mutability. Nucleic Acids Research 43(19), pp. 9133-9146. (10.1093/nar/gkv910)
• La Regina, G. et al. 2015. New indole tubulin assembly inhibitors cause stable arrest of mitotic progression, enhanced stimulation of natural killer cell cytotoxic activity, and repression of hedgehog-dependent cancer. Journal of Medicinal Chemistry 58(15), pp. 5789-5807. (10.1021/acs.jmedchem.5b00310)
• Romagnoli, R. et al. 2015. Design, synthesis, in vitro, and in vivo anticancer and antiangiogenic activity of novel 3-arylaminobenzofuran derivatives targeting the colchicine site on tubulin. Journal of Medicinal Chemistry 58(7), pp. 3209-3222. (10.1021/acs.jmedchem.5b00155)
• Elseginy, S. A., Lazaro, G., Nawwar, G. A. M., Amin, K. M., Hiscox, S. E. and Brancale, A. 2015. Computer-aided identification of novel anticancer compounds with a possible dual HER1/HER2 inhibition mechanism. Bioorganic and Medicinal Chemistry Letters 25(4), pp. 758-762. (10.1016/j.bmcl.2014.12.095)
• Reddington, S. C., Baldwin, A. J., Thompson, R., Brancale, A., Tippmann, E. M. and Jones, D. D. 2015. Directed evolution of GFP with non-natural amino acids identifies residues for augmenting and photoswitching fluorescence. Chemical Science 6(2), pp. 1159-1166. (10.1039/C4SC02827A)

2014

• Ferla, S., Gomaa, M. S., Brancale, A., Zhu, J., Ochalek, J. T., DeLuca, H. F. and Simons, C. 2014. Novel styryl-indoles as small molecule inhibitors of 25-hydroxyvitamin D-24-hydroxylase (CYP24A1): Synthesis and biological evaluation. European Journal of Medicinal Chemistry 87, pp. 39-51. (10.1016/j.ejmech.2014.09.035)
• Famiglini, V. et al. 2014. Indolylarylsulfones carrying a heterocyclic tail as very potent and broad spectrum HIV-1 non-nucleoside reverse transcriptase inhibitors. Journal of Medicinal Chemistry 57(23), pp. 9945-9957. (10.1021/jm5011622)
• Anthopoulos, A., Pasqualetto, G., Grimstead, I. and Brancale, A. 2014. Haptic-driven, interactive drug design: implementing a GPU-based approach to evaluate the induced fit effect. Faraday Discussions 169, pp. 323-342. (10.1039/C3FD00139C)
• Elseginy, S. A., Massarotti, A., Nawwar, G. A. M., Amin, K. M. and Brancale, A. 2014. Small molecule inhibitors of West Nile virus. Antiviral Chemistry & Chemotherapy 23, pp. 179-187. (10.3851/IMP2581)
• Scaturro, P. et al. 2014. Characterization of the mode of action of a potent dengue virus capsid inhibitor. Journal of Virology 88(19), pp. 11540-11555. (10.1128/JVI.01745-14)
• Ferla, S. et al. 2014. Small-molecule inhibitors of 25-Hydroxyvitamin D-24-Hydroxylase (CYP24A1): synthesis and biological evaluation. Journal of Medicinal Chemistry 57(18), pp. 7702-7715. (10.1021/jm5009314)
• Romagnoli, R. et al. 2014. Design, synthesis and biological evaluation of 3,5-disubstituted 2-amino thiophene derivatives as a novel class of antitumor agents. Bioorganic & Medicinal Chemistry 22(18), pp. 5097-5109. (10.1016/j.bmc.2013.12.030)
• Wang, X. et al. 2014. Potent, long-acting cyclopentane-1,3-Dione Thromboxane (A2)-receptor antagonists. ACS Medicinal Chemistry Letters 5(9), pp. 1015-1020. (10.1021/ml5002085)
• Romagnoli, R. et al. 2014. Synthesis, antimitotic and antivascular activity of 1-(3′,4′,5′-trimethoxybenzoyl)-3-arylamino-5-amino-1,2,4-triazoles. Journal of Medicinal Chemistry 57(15), pp. 6795-6808. (10.1021/jm5008193)
• La Regina, G. et al. 2014. New pyrrole derivatives with potent tubulin polymerization inhibiting activity as anticancer agents including hedgehog-dependent cancer. Journal of Medicinal Chemistry 57(15), pp. 6531-6552. (10.1021/jm500561a)
• Famiglini, V. et al. 2014. New indolylarylsulfones as highly potent and broad spectrum HIV-1 non-nucleoside reverse transcriptase inhibitors. European Journal of Medicinal Chemistry 80, pp. 101-111. (10.1016/j.ejmech.2014.04.027)

2013

• Famiglini, V., Coluccia, A., Brancale, A., Pelliccia, S., La Regina, G. and Silvestri, R. 2013. Arylsulfone-based HIV-1 non-nucleoside reverse transcriptase inhibitors. Future Medicinal Chemistry 5(18), pp. 2141-2156. (10.4155/fmc.13.174)
• Kothayer, H. et al. 2013. Design, synthesis and in vitro anticancer evaluation of 4,6-diamino-1,3,5-triazine-2-carbohydrazides and -carboxamides. Biorganic and Medicinal Chemistry Letters 23(24), pp. 6886-6889. (10.1016/j.bmcl.2013.09.087)
• La Pietra, V. et al. 2013. Design, synthesis, and biological evaluation of 1-Phenylpyrazolo[3,4-e]pyrrolo[3,4-g]indolizine-4,6(1H,5H)-diones as new glycogen synthase kinase-3β inhibitors. Journal of Medicinal Chemistry 56(24), pp. 10066-10078. (10.1021/jm401466v)
• Romagnoli, R. et al. 2013. Concise synthesis and biological evaluation of 2-aroyl-5-amino benzo[b]thiophene derivatives as a novel class of potent antimitotic agents. Journal of Medicinal Chemistry 56(22), pp. 9296-9309. (10.1021/jm4013938)
• Anthopoulos, A., Grimstead, I. J. and Brancale, A. 2013. GPU-accelerated molecular mechanics computations. Journal of Computational Chemistry 34(26), pp. 2249-2260. (10.1002/jcc.23384)
• Mead, R. J. et al. 2013. S[+] Apomorphine is a CNS penetrating activator of the Nrf2-ARE pathway with activity in mouse and patient fibroblast models of amyotrophic lateral sclerosis. Free Radical Biology and Medicine 61, pp. 438-452. (10.1016/j.freeradbiomed.2013.04.018)
• Bourdin, C. et al. 2013. Synthesis and evaluation against hepatitis C virus of 7-deaza analogues of 2 '-C-methyl-6-O-methyl guanosine nucleoside and L-Alanine ester phosphoramidates. Biorganic and Medicinal Chemistry Letters 23(7), pp. 2260-2264.
• Bourdin, C. et al. 2013. Synthesis and evaluation against Hepatitis C virus of 7-deaza analogues of 2'-C-methyl-6-O-methyl guanosine nucleoside and L-Alanine ester phosphoramidates. Biorganic & Medicinal Chemistry Letters 23(7), pp. 2260-2264. (10.1016/j.bmcl.2012.12.004)
• Bassetto, M. et al. 2013. Computer-aided identification, design and synthesis of a novel series of compounds with selective antiviral activity against chikungunya virus. Antiviral Research 98(1), pp. 12-18. (10.1016/j.antiviral.2013.01.002)
• Hamdy, R. et al. 2013. Synthesis and evaluation of 3-(benzylthio)-5-(1H-indol-3-yl)-1,2,4-triazol-4-amines as Bcl-2 inhibitory anticancer agents. Biorganic and Medicinal Chemistry Letters 23(8), pp. 2391-2394. (10.1016/j.bmcl.2013.02.029)
• Meneghesso, S., Vanderlinden, E., Brancale, A., Balzarini, J., Naesens, L. and McGuigan, C. 2013. Synthesis and biological evaluation of purine 2'-Fluoro-2'-deoxyriboside ProTides as anti-influenza virus agents. ChemMedChem 8(3), pp. 415-425. (10.1002/cmdc.201200562)
• Romagnoli, R. et al. 2013. Synthesis and biological evaluation of 2-(alkoxycarbonyl)-3-anilinobenzo[b]thiophenes and thieno[2,3-b]pyridines as new potent anticancer agents. Journal of Medicinal Chemistry 56(6), pp. 2606-2618. (10.1021/jm400043d)
• La Regina, G. et al. 2013. Toward highly potent cancer agents by modulating the c-2 group of the arylthioindole class of tubulin polymerization inhibitors. Journal of Medicinal Chemistry 56(1), pp. 123-149. (10.1021/jm3013097)

2012

• Romagnoli, R. et al. 2012. Synthesis and biological evaluation of 2-substituted-4-(3′,4′,5′-trimethoxyphenyl)-5-aryl thiazoles as anticancer agents. Bioorganic & Medicinal Chemistry 20(24), pp. 7083-7094. (10.1016/j.bmc.2012.10.001)
• Gomaa, M. S. et al. 2012. Synthesis and CYP26A1 inhibitory activity of novel methyl 3-[4-(arylamino)phenyl]-3-(azole)-2,2-dimethylpropanoates. Bioorganic & Medicinal Chemistry 20(20), pp. 6080-6088. (10.1016/j.bmc.2012.08.044)
• Gomaa, M. S. et al. 2012. Novel retinoic acid 4-hydroxylase (CYP26) inhibitors based on a 3-(1H-imidazol- and triazol-1-yl)-2,2-dimethyl-3-(4-(phenylamino)phenyl)propyl scaffold. Bioorganic & Medicinal Chemistry 20(14), pp. 4201-4207. (10.1016/j.bmc.2012.05.076)
• La Regina, G. et al. 2012. New Nitrogen Containing Substituents at the Indole-2-carboxamide Yield High Potent and Broad Spectrum Indolylarylsulfone HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors. Journal of Medicinal Chemistry 55(14), pp. 6634-6638. (10.1021/jm300477h)
• Soukupova, J., Brancale, A., Westwell, A. D. and Clarkson, R. W. E. 2012. Inhibitors of Bcl-3 as a novel therapeutic strategy for HER2+ breast cancer. European Journal of Cancer 48(5), pp. S225-S225.
• Romagnoli, R. et al. 2012. Discovery and Optimization of a Series of 2-Aryl-4-Amino-5-(3′,4′,5′-trimethoxybenzoyl)Thiazoles as Novel Anticancer Agents. Journal of Medicinal Chemistry 55(11), pp. 5433-5445. (10.1021/jm300388h)
• Ricci, A., Anthopoulos, A., Massarotti, A., Grimstead, I. J. and Brancale, A. 2012. Haptic-driven applications to molecular modeling: state-of-the-art and perspectives. Future Medicinal Chemistry 4(10), pp. 1219-1228. (10.4155/fmc.12.60)
• Vassel, N. et al. 2012. Enzymatic activity of albumin shown by coelenterazine chemiluminescence. Luminescence 27(3), pp. 234-241. (10.1002/bio.2357)
• Ricci, A. and Brancale, A. 2012. Density functional theory calculation of cyclic carboxylic phosphorus mixed anhydrides as possible intermediates in biochemical reactions: Implications for the Pro-Tide approach. Journal of Computational Chemistry 33(10), pp. 1029-1037. (10.1002/jcc.22934)
• Massarotti, A., Coluccia, A., Silvestri, R., Sorba, G. and Brancale, A. 2012. The Tubulin Colchicine Domain: a molecular modeling perspective. ChemMedChem 7(1), pp. 33-42. (10.1002/cmdc.201100361)
• Romagnoli, R. et al. 2012. Synthesis and Evaluation of 1,5-Disubstituted Tetrazoles as Rigid Analogues of Combretastatin A-4 with Potent Antiproliferative and Antitumor Activity. Journal of Medicinal Chemistry 55(1), pp. 475-488. (10.1021/jm2013979)
• Mart, R. J., Wysoczanski, P., Kneissl, S., Ricci, A., Brancale, A. and Allemann, R. K. 2012. Design of photocontrolled RNA-binding peptidomimetics. ChemBioChem 13(4), pp. 515-519. (10.1002/cbic.201100800)
• Massarotti, A., Coluccia, A., Sorba, G., Silvestri, R. and Brancale, A. 2012. De novo computer-aided design of novel antiviral agents. Drug Discovery Today: Technologies 9(3), pp. e213-e218. (10.1016/j.ddtec.2011.11.008)
• Gamble, M. D., Kunze, G., Brancale, A., Wilson, K. S. and Jones, D. D. 2012. The role of substrate specificity and metal binding in defining the activity and structure of an intracellular subtilisin. FEBS Open Bio 2, pp. 209-215. (10.1016/j.fob.2012.07.001)

2011

• Romagnoli, R. et al. 2011. One-pot synthesis and biological evaluation of 2-pyrrolidinyl-4-amino-5-(3′,4′,5′-trimethoxybenzoyl)thiazole: A unique, highly active antimicrotubule agent. European Journal of Medicinal Chemistry 46(12), pp. 6015-6024. (10.1016/j.ejmech.2011.10.013)
• La Regina, G. et al. 2011. Design and Synthesis of 2-Heterocyclyl-3-arylthio-1H-indoles as Potent Tubulin Polymerization and Cell Growth Inhibitors with Improved Metabolic Stability. Journal of Medicinal Chemistry 54(24), pp. 8394-8406. (10.1021/jm2012886)
• Gomaa, M. S., Bridgens, C. E., Veal, G. J., Redfern, C. P., Brancale, A., Armstrong, J. L. and Simons, C. 2011. Synthesis and biological evaluation of 3-(1H-Imidazol- and Triazol-1-yl)-2,2-Dimethyl-3-[4-(Naphthalen-2-ylamino)phenyl]propyl derivatives as small molecule inhibitors of Retinoic Acid 4-Hydroxylase (CYP26). Journal of Medicinal Chemistry 54(19), pp. 6803-6811. (10.1021/jm200695m)
• Coluccia, A., Sabbadin, D. and Brancale, A. 2011. Molecular modelling studies on Arylthioindoles as potent inhibitors of tubulin polymerization. European Journal of Medicinal Chemistry 46(8), pp. 3519-3525. (10.1016/j.ejmech.2011.05.020)
• van Kuppeveld, F. et al. 2011. European Training Network on (+)RNA Virus Replication and Antiviral Drug Development [Abstract]. Antiviral Research 90(2), pp. A64. (10.1016/j.antiviral.2011.03.129)
• Gomaa, M. S. et al. 2011. Small molecule inhibitors of retinoic acid 4-hydroxylase (CYP26): Synthesis and biological evaluation of imidazole methyl 3-(4-(aryl-2-ylamino)phenyl)propanoates. Journal of Medicinal Chemistry 54(8), pp. 2778-2791. (10.1021/jm101583w)
• Braun, S., Humphreys, C., Fraser, E., Brancale, A., Bochtler, M. and Dale, T. C. 2011. Amyloid-Associated Nucleic Acid Hybridisation. PLoS ONE 6(5), article number: e19125. (10.1371/journal.pone.0019125)
• Antonczak, A. K. et al. 2011. Importance of single molecular determinants in the fidelity of expanded genetic codes. Proceedings of the National Academy of Sciences of the United States of America 108(4), pp. 1320-1325. (10.1073/pnas.1012276108)
• Romagnoli, R. et al. 2011. Convergent Synthesis and Biological Evaluation of 2-Amino-4-(3′,4′,5′-trimethoxyphenyl)-5-aryl Thiazoles as Microtubule Targeting Agents. Journal of Medicinal Chemistry 54(14), pp. 5144-5153. (10.1021/jm200392p)
• La Regina, G. et al. 2011. Indolylarylsulfones as HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors: New Cyclic Substituents at Indole-2-carboxamide. Journal of Medicinal Chemistry 54(6), pp. 1587-1598. (10.1021/jm101614j)
• Pala, N. et al. 2011. Virtual screening-driven identification of human carbonic anhydrase inhibitors incorporating an original, new pharmacophore. Biorganic and Medicinal Chemistry Letters 21(8), pp. 2515-2520. (10.1016/j.bmcl.2011.02.059)
• Romagnoli, R. et al. 2011. Synthesis of novel antimitotic agents based on 2-amino-3-aroyl-5-(hetero)arylethynyl thiophene derivatives. Biorganic and Medicinal Chemistry Letters 21(9), pp. 2746-2751. (10.1016/j.bmcl.2010.11.083)
• Siam, A., Brancale, A. and Simons, C. 2011. Comparative modeling of 25-hydroxycholesterol-7α-hydroxylase (CYP7B1): ligand binding and analysis of hereditary spastic paraplegia type 5 CYP7B1 mutations. Journal of Molecular Modeling 18(2), pp. 441-453. (10.1007/s00894-011-1084-6)
• Romagnoli, R. et al. 2011. Synthesis and Antitumor Molecular Mechanism of Agents Based on Amino 2-(3′,4′,5′-Trimethoxybenzoyl)benzo[b]furan: Inhibition of Tubulin and Induction of Apoptosis. Chemmedchem 6(10), pp. 1841-1853. (10.1002/cmdc.201100279)
• Knight, J. C., Hallett, A. J., Brancale, A., Paisey, S. J., Clarkson, R. W. E. and Edwards, P. G. 2011. Evaluation of a fluorescent derivative of AMD3100 and its interaction with the CXCR4 chemokine receptor. ChemBioChem 12(17), pp. 2692-2698. (10.1002/cbic.201100441)

2010

• Aboraia, A. S., Makowski, B., Bahja, A., Prosser, D., Brancale, A., Jones, G. and Simons, C. 2010. Synthesis and CYP24A1 inhibitory activity of (E)-2-(2-substituted benzylidene)- and 2-(2-substituted benzyl)-6-methoxy-tetralones. European Journal of Medicinal Chemistry 45(10), pp. 4427-4434. (10.1016/j.ejmech.2010.07.001)
• McGuigan, C. et al. 2010. Design, synthesis and evaluation of a novel double pro-drug: INX-08189. A new clinical candidate for hepatitis C virus. Biorganic and Medicinal Chemistry Letters 20(16), pp. 4850-4854. (10.1016/j.bmcl.2010.06.094)
• Aboraia, A. S. et al. 2010. Synthesis and CYP24A1 inhibitory activity of N-(2-(1H-imidazol-1-yl)-2-phenylethyl)arylamides. Bioorganic & Medicinal Chemistry 18(14), pp. 4939-4946. (10.1016/j.bmc.2010.06.011)
• Brahemi, G. et al. 2010. Exploring the structural requirements for inhibition of the ubiquitin E3 ligase breast cancer associated protein 2 (BCA2) as a treatment for breast cancer. Journal of Medicinal Chemistry 53(7), pp. 2757-2765. (10.1021/jm901757t)
• Brahemi, G., Burger, A. M., Westwell, A. and Brancale, A. 2010. Homology Modelling of Human E1 Ubiquitin Activating Enzyme. Letters in Drug Design & Discovery 7(1), pp. 57-62. (10.2174/157018010789869316)
• Derudas, M., Brancale, A., Naesens, L., Neyts, J., Balzarini, J. and McGuigan, C. 2010. Application of the phosphoramidate ProTide approach to the antiviral drug ribavirin. Bioorganic & Medicinal Chemistry 18(7), pp. 2748-2755. (10.1016/j.bmc.2010.02.015)
• Zonta, N., Coluccia, A. and Brancale, A. 2010. Advanced in silico approaches in antiviral research. Antiviral Chemistry and Chemotherapy 20(4), pp. 147-151. (10.3851/IMP1500)
• Derudas, M., Quintiliani, M., Brancale, A., Andrei, G., Snoeck, R., Balzarini, J. and McGuigan, C. 2010. Evaluation of novel phosphoramidate ProTides of the 2′-fluoro derivatives of a potent anti-varicella zoster virus bicyclic nucleoside analogue. Antiviral Chemistry and Chemotherapy 21(1), pp. 15-31. (10.3851/IMP1661)
• Romagnoli, R. et al. 2010. Synthesis and Antitumor Activity of 1,5-Disubstituted 1,2,4-Triazoles as Cis-Restricted Combretastatin Analogues. Journal of Medicinal Chemistry 53(10), pp. 4248-4258. (10.1021/jm100245q)
• Romagnoli, R. et al. 2010. Substituted 2-(3′,4′,5′-trimethoxybenzoyl)-benzo[b]thiophene derivatives as potent tubulin polymerization inhibitors. Bioorganic & Medicinal Chemistry 18(14), pp. 5114-5122. (10.1016/j.bmc.2010.05.068)

2009

• La Regina, G. et al. 2009. New arylthioindoles and related bioisosteres at the sulfur bridging group. 4. Synthesis, tubulin polymerization, cell growth inhibition, and molecular modeling studies. Journal of Medicinal Chemistry 52(23), pp. 7512-7527. (10.1021/jm900016t)
• Derudas, M. et al. 2009. The application of phosphoramidate ProTide technology to acyclovir confers anti-HIV inhibition. Journal of Medicinal Chemistry 52(17), pp. 5520-5530. (10.1021/jm9007856)
• Kandil, S. et al. 2009. Discovery of a novel HCV helicase inhibitor by a de novo drug design approach. Bioorganic & Medicinal Chemistry Letters 19(11), pp. 2935-2937. (10.1016/j.bmcl.2009.04.074)
• Derudas, M., McGuigan, C., Brancale, A., Margolis, L. and Balzarini, J. 2009. The Application of Phosphoramidate Protide Technology to Acyclovir confers Novel Anti-HIV Inhibition. Antiviral Research 82(2), pp. A57., article number: 129. (10.1016/j.antiviral.2009.02.134)
• Derudas, M., Quintiliani, M., McGuigan, C., Brancale, A., Henson, G. and Balzarini, J. 2009. Design, Synthesis, and Biological Evaluation of Novel Fluoro Derivatives of BCNA. Antiviral Research 82(2), pp. A57., article number: 130. (10.1016/j.antiviral.2009.02.135)
• Khedr, M. A. and Brancale, A. 2009. West Nile Virus Helicase: Homology Modeling and Docking Studies [Abstract]. Antiviral Research 82(2), pp. A60., article number: 137. (10.1016/j.antiviral.2009.02.142)
• Zonta, N., Grimstead, I. J., Avis, N. J. and Brancale, A. 2009. Accessible haptic technology for drug design applications. Journal of Molecular Modeling 15(2), pp. 193-196. (10.1007/s00894-008-0387-8)
• Pautus, S., Aboraia, A. S., Bassett, C. E., Brancale, A., Coogan, M. P. and Simons, C. 2009. Design and synthesis of substituted imidazole and triazole N-phenylbenzo[d]oxazolamine inhibitors of retinoic acid metabolizing enzyme CYP26. Journal of Enzyme Inhibition and Medicinal Chemistry 24(2), pp. 487-498. (10.1080/14756360802218334)
• Piscitelli, F. et al. 2009. Indolylarylsulfones Bearing Natural and Unnatural Amino Acids. Discovery of Potent Inhibitors of HIV-1 Non-Nucleoside Wild Type and Resistant Mutant Strains Reverse Transcriptase and Coxsackie B4 Virus. Journal of Medicinal Chemistry 52(7), pp. 1922-1934. (10.1021/jm801470b)
• Romagnoli, R. et al. 2009. Design, synthesis and structure-activity relationship of 2-(3 ',4 ',5 '-trimethoxybenzoyl)-benzo b furan derivatives as a novel class of inhibitors of tubulin polymerization. Bioorganic & Medicinal Chemistry 17(19), pp. 6862-6871. (10.1016/j.bmc.2009.08.027)
• Romagnoli, R. et al. 2009. 2-Arylamino-4-Amino-5-Aroylthiazoles. "One-Pot" Synthesis and Biological Evaluation of a New Class of Inhibitors of Tubulin Polymerization. Journal of Medicinal Chemistry 52(17), pp. 5551-5555. (10.1021/jm9001692)
• Zonta, N. and Brancale, A. 2009. Virtual Reality Applications in Antiviral Drug Design [Abstract]. Antiviral Research 82(2), pp. A74., article number: 188. (10.1016/j.antiviral.2009.02.196)

2008

• Gomaa, M. S., Armstrong, J. L., Bobillon, B., Veal, G. J., Brancale, A., Redfern, C. P. and Simons, C. 2008. Novel azolyl-(phenylmethyl)]aryl/heteroarylamines: Potent CYP26 inhibitors and enhancers of all-trans retinoic acid activity in neuroblastoma cells. Bioorganic & Medicinal Chemistry 16(17), pp. 8301-8313. (10.1016/j.bmc.2007.06.048)
• Brancale, A., Vlachakiis, D., Kandil, S., Biondaro, S., Berry, C. and Neyts, J. 2008. Discovery of a novel HCV helicase inhibitor by a de novo drug design approach. Antiviral Research 78(2), pp. A22. (10.1016/j.antiviral.2008.01.030)
• Derudas, M., McGuigan, C., Brancale, A., Neyts, J. and Balzarini, J. 2008. Application of the phosphoramidate protide approach to the antiviral drug ribavirin. Antiviral Research 78(2), article number: 55. (10.1016/j.antiviral.2008.01.115)
• Brahemi, G., Fiasella, A., Brancale, A., Westwell, A. and Burger, A. 2008. Design and synthesis of BCA2 inhibitors. EJC Supplements 6(12), pp. 44.
• Derudas, M., McGuigan, C., Brancale, A., Bugert, J. J., Andrei, G., Snoeck, R. and Balzarini, J. 2008. Design, synthesis and biological evaluation of novel acyclovir ProTides. Antiviral Research 78(2), pp. A55-A56., article number: 102. (10.1016/j.antiviral.2008.01.116)
• Romagnoli, R. et al. 2008. Design, synthesis, and biological evaluation of thiophene analogues of chalcones. Bioorganic & Medicinal Chemistry 16(10), pp. 5367-5376. (10.1016/j.bmc.2008.04.026)
• Romagnoli, R. et al. 2008. Synthesis and biological evaluation of 2-amino-3-(3 ',4 ',5 '-trimethoxybenzoyl)-6-substituted-4,5,6,7-tetrahydrothieno 2,3-c pyridi ne derivatives as antimitotic agents and inhibitors of tubulin polymerization. Bioorganic & Medicinal Chemistry Letters 18(18), pp. 5041-5045. (10.1016/j.bmcl.2008.08.006)
• Romagnoli, R. et al. 2008. Synthesis and biological evaluation of 1-methyl-2-(3 ',4 ',5 '-trimethoxybenzoyl)-3-aminoindoles as a new class of antimitotic agents and tubulin inhibitors. Journal of Medicinal Chemistry 51(5), pp. 1464-1468. (10.1021/jm7011547)
• Romagnoli, R. et al. 2008. Synthesis and biological evaluation of 2-(3 ',4 ',5 '-trimethoxybenzoyl)-3-N, N-dimethylamino benzo b furan derivatives as inhibitors of tubulin polymerization. Bioorganic & Medicinal Chemistry 16(18), pp. 8419-8426. (10.1016/j.bmc.2008.08.029)
• Brancale, A., Vlachaki, C. and Vlachakis, D. 2008. Molecular modelling study of the 3D structure of the bovine viral diarrhea virus (BVDV) helicase. In silico Biology 8(5), pp. 461-469.

2007

• Mehellou, Y., McGuigan, C., Brancale, A. and Balzarini, J. 2007. Design, synthesis, and anti-HIV activity of 2',3'-didehydro-2',3'-dideoxyuridine (d4U), 2',3'-dideoxyuridine (ddU) phosphoramidate "ProTide' derivatives. Biorganic and Medicinal Chemistry Letters 17(13), pp. 3666-3669. (10.1016/j.bmcl.2007.04.043)
• Congiatu, C., McGuigan, C. and Brancale, A. 2007. HINT as putative phosphoramidase responsible of pro-tides activation: Molecular modelling studies [Abstract]. Antiviral Research 74(3), pp. A71. (10.1016/j.antiviral.2007.01.115)
• Gomaa, M. S., Simons, C. and Brancale, A. 2007. Homology model of 1α,25-dihydroxyvitamin D3 24-hydroxylase cytochrome P450 24A1 (CYP24A1): Active site architecture and ligand binding. The Journal of Steroid Biochemistry and Molecular Biology 104(1-2), pp. 53-60. (10.1016/j.jsbmb.2006.09.041)
• Brancale, A. and Silvestri, R. 2007. Indole, a core nucleus for potent inhibitors of tubulin polymerization. Medicinal Research Reviews 27(2), pp. 209-238. (10.1002/med.20080)
• Congiatu, C., Brancale, A. and McGuigan, C. 2007. Molecular modelling studies on the binding of some protides to the putative human phosphoramidase Hint1. Nucleosides, Nucleotides & Nucleic Acids 26(8 & 9), pp. 1121-1124. (10.1080/15257770701521656)
• La Regina, G. et al. 2007. Arylthioindole inhibitors of tubulin polymerization. 3. Biological evaluation, structure-activity relationships and molecular modeling studies. Journal of Medicinal Chemistry 50(12), pp. 2865-2874. (10.1021/jm061479u)
• Mantzourani, E. D., Platts, J. A., Brancale, A., Mavromoustakos, T. M. and Tselios, T. V. 2007. Molecular dynamics at the receptor level of immunodominant myelin basic protein epitope 87-99 implicated in multiple sclerosis and its antagonists altered peptide ligands: Triggering of immune response. Journal of Molecular Graphics and Modelling 26(2), pp. 471-481. (10.1016/j.jmgm.2007.02.004)
• Romagnoli, R. et al. 2007. Synthesis and biological evaluation of 2-and 3-aminobenzo b thiophene derivatives as antimitotic agents and inhibitors of tubulin polymerization. Journal of Medicinal Chemistry 50(9), pp. 2273-2277. (10.1021/jm070050f)

2006

• Brancale, A., Grdadolnik, S., Mantzourani, E. and Tselios, T. 2006. Comparison of proposed putative active conformations of myelin basic protein epitope 87-99 linear altered peptide ligands by spectroscopic and modelling studies: The role of positions 91 and 96 in T-cell receptor activation. Journal of Medicinal Chemistry 49(23), pp. 6683-6691. (10.1021/jm060040z)
• Mantzourani, E. D., Tselios, T. V., Grdadolnik, S. G., Brancale, A., Platts, J. A., Matsoukas, J. M. and Mavromoustakos, T. M. 2006. A putative bioactive conformation for the altered peptide ligand of myelin basic protein and inhibitor of experimental autoimmune encephalomyelitis [Arg91, Ala96] MBP87–99. Journal of Molecular Graphics and Modelling 25(1), pp. 17-29. (10.1016/j.jmgm.2005.09.010)
• Brancale, A., Landowski, C. P., Lorenzi, P. L., Song, X., Townsend, L. B., Drach, J. C. and Amidon, G. L. 2006. N-methylpurine DNA glycosylase and 8-oxoguanine DNA glycosylase metabolize the antiviral nucleoside 2-bromo-5,6-dichloro-1-(β-D-ribofuranosyl)benzimidazole. Drug Metabolism and Disposition 34(6), pp. 1070-1077. (10.1124/dmd.105.009209)
• Brancale, A. et al. 2006. New arylthioindoles, potent inhibitors of tubulin polymerization. 2. Structure activity relationships and molecular modeling studies. Journal of Medicinal Chemistry 49(3), pp. 947-954. (10.1021/jm050809s)
• Gomaa, M. S., Yee, S. W., Milbourne, C. E., Barbera, M. C., Simons, C. and Brancale, A. 2006. Homology Model of Human Retinoic Acid Metabolising Enzyme Cytochrome P450 26A1 (CYP26A1): Active Site Architecture and Ligand Binding. Journal of Enzyme Inhibition and Medicinal Chemistry 21(4), pp. 361-369. (10.1080/14756360600742014)
• Congiatu, C., Brancale, A., Mason, M. D., Jiang, W. G. and McGuigan, C. 2006. Novel potential anticancer naphthyl phosphoramidates of BVdU: Separation of diastereoisomers and assignment of the absolute cConfiguration of the phosphorus center. Journal of Medicinal Chemistry 49(2), pp. 452-455. (10.1021/jm0509896)
• De Clercq, E., Brancale, A., Hodge, A. V. and Field, H. 2006. Antiviral Chemistry & Chemotherapy's current antiviral agents FactFile 2006 (1st edition):the RNA viruses with DNA intermediates (retroviruses). Antiviral chemistry & chemotherapy 17(3), pp. 137-166.
• Mantzourani, E. D. et al. 2006. Comparison of Proposed Putative Active Conformations of Myelin Basic Protein Epitope 87−99 Linear Altered Peptide Ligands by Spectroscopic and Modelling Studies:  The Role of Positions 91 and 96 in T-Cell Receptor Activation. Journal of Medicinal Chemistry 49(23), pp. 6683-6691. (10.1021/jm060040z)

2005

• Yee, S. W. et al. 2005. Novel tetralone-derived retinoic acid metabolism blocking agents: synthesis and in vitro evaluation with liver microsomal and MCF-7 CYP26A1 cell assays. Journal of Medicinal Chemistry 48(23), pp. 7123-7131. (10.1021/jm0501681)

2004

• De Martino, G. et al. 2004. Arylthioindoles, potent inhibitors of tubulin polymerization. Journal of Medicinal Chemistry 47(25), pp. 6120-6123. (10.1021/jm049360d)

2003

• Sienaert, R. et al. 2003. Metabolic and Pharmacological Characteristics of the Bicyclic Nucleoside Analogues (BCNAs) as Highly Selective Inhibitors of Varicella-Zoster Virus (VZV). Nucleosides, Nucleotides & Nucleic Acids 22(5-8), pp. 995-997. (10.1081/NCN-120022721)
• McGuigan, C., Brancale, A., Andrei, G., Snoeck, R., De Clercq, E. and Balzarini, J. 2003. Novel bicyclic furanopyrimidines with dual anti-VZV and -HCMV activity. Bioorganic & Medicinal Chemistry Letters 13(24), pp. 4511-4513. (10.1016/j.bmcl.2003.08.028)

2002

• Sienaert, R., Naesens, L., Brancale, A., De Clercq, E., McGuigan, C. and Balzarini, J. 2002. Specific Recognition of the Bicyclic Pyrimidine Nucleoside Analogs, a New Class of Highly Potent and Selective Inhibitors of Varicella-Zoster Virus (VZV), by the VZV-Encoded Thymidine Kinase. Molecular Pharmacology 61(2), pp. 249-254. (10.1124/mol.61.2.249)

2001

• McGuigan, C. et al. 2001. Furano pyrimidines as novel potent and selective anti-VZV agents. Antiviral chemistry & chemotherapy 12(2), pp. 77-89.
• Brancale, A. et al. 2001. Bicyclic anti-VZV nucleosides: Thieno analogues retain full antiviral activity. Biorganic and Medicinal Chemistry Letters 11(18), pp. 2507-2510. (10.1016/S0960-894X(01)00471-1)

2000

• Brancale, A., McGuigan, C., Andrei, G., Snoeck, R., De Clercq, E. and Balzarini, J. 2000. Bicyclic nucleoside inhibitors of Varicella-Zoster Virus (VZV): the effect of a terminal halogen substitution in the side-chain. Bioorganic & Medicinal Chemistry Letters 10(11), pp. 1215-1217. (10.1016/S0960-894X(00)00193-1)
• Brancale, A., Srinivasan, S., McGuigan, C., Andrei, G., Snoeck, R., De Clercq, E. and Balzarini, J. 2000. Synthesis and anti-varicella-zoster virus activity of some novel bicyclic nucleoside inhibitors: effect of enhanced aqueous solubility. Antiviral Chemistry & Chemotherapy 11(6), pp. 383-393.
• McGuigan, C. et al. 2000. Fluorescent bicyclic furo pyrimidine deoxynucleoside analogs as potent and selective inhibitors of VZV and potential future drugs for the treatment of chickenpox and shingles. Drugs of the Future 25(11), pp. 1151-1161.

1999

• McGuigan, C. et al. 1999. Potent and selective inhibition of varicella-zoster virus (VZV) by nucleoside analogues with an unusual bicyclic base. Journal of Medicinal Chemistry 42(22), pp. 4479-4484. (10.1021/jm990346o)