Darren Fayne
Dr
Dr Darren Fayne holds a degree in Applied Chemistry and PhD in computational and organic chemistry from Dublin City University. He has an M.Ed. in Higher Education from Trinity College Dublin. He worked for two years at Solvay Pharmaceuticals in Hannover, Germany as a molecular designer from March 2003. While with the Computer-Aided Drug Design Group he focused on two main therapeutic areas of research: Cardiovascular disease and Gastroenterology (IBS/IBD). In July 2005 Darren joined the Molecular Design Group in Trinity College Dublin as a Senior Research Fellow. He started as an Assistant Professor in Computational Chemistry in DCU in 2024.
In the late 2000’s, he co-founded and served as a director of a rational drug design campus spin-out company to commercialise intellectual property and develop compounds for the treatment of an orphan cancer – malignant pleural mesothelioma.
Peer Reviewed Journal
| Year | Publication | |
|---|---|---|
| 2023 | Mohemmed Faraz Khan; Shubhangi Kandwal; Darren Fayne (2023) 'DataPype: A Fully Automated Unified Software Platform for Computer-Aided Drug Design'. Acs Omega, . [Link] [DOI] | |
| 2023 | Shubhangi Kandwal; Darren Fayne (2023) 'Genetic conservation across SARS-CoV-2 non-structural proteins – Insights into possible targets for treatment of future viral outbreaks'. Virology, . [Link] [DOI] | |
| 2022 | Jessica Braun; Darren Fayne (2022) 'Mapping of Protein Binding Sites using clustering algorithms - Development of a pharmacophore based drug discovery tool'. Journal of Molecular Graphics and Modelling, . [Link] [DOI] | |
| 2021 | Ana G; Kelly PM; Malebari AM; Noorani S; Nathwani SM; Twamley B; Fayne D; O'Boyle NM; Zisterer DM; Pimentel EF; Endringer DC; Meegan MJ (2021) 'Synthesis and Biological Evaluation of 1-(Diarylmethyl)-1H-1,2,4-triazoles and 1-(Diarylmethyl)-1H-imidazoles as a Novel Class of Anti-Mitotic Agent for Activity in Breast Cancer'. Pharmaceuticals (Basel, Switzerland), . [Link] [DOI] | |
| 2021 | Malebari AM; Wang S; Greene TF; O'Boyle NM; Fayne D; Khan MF; Nathwani SM; Twamley B; McCabe T; Zisterer DM; Meegan MJ (2021) 'Synthesis and Antiproliferative Evaluation of 3-Chloroazetidin-2-ones with Antimitotic Activity: Heterocyclic Bridged Analogues of Combretastatin A-4'. Pharmaceuticals (Basel, Switzerland), . [Link] [DOI] | |
| 2020 | Kandwal S; Fayne D (2020) 'Repurposing drugs for treatment of SARS-CoV-2 infection: computational design insights into mechanisms of action'. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, . [Link] [DOI] | |
| 2020 | Byrne AJ; Bright SA; McKeown JP; O'Brien JE; Twamley B; Fayne D; Williams DC; Meegan MJ (2020) 'Design, Synthesis and Biochemical Evaluation of Novel Ethanoanthracenes and Related Compounds to Target Burkitt's Lymphoma'. Pharmaceuticals (Basel, Switzerland), . [Link] [DOI] | |
| 2020 | Malebari AM; Fayne D; Nathwani SM; O'Connell F; Noorani S; Twamley B; O'Boyle NM; O'Sullivan J; Zisterer DM; Meegan MJ (2020) 'β-Lactams with antiproliferative and antiapoptotic activity in breast and chemoresistant colon cancer cells'. European Journal of Medicinal Chemistry, . [Link] [DOI] | |
| 2020 | Al Rasheed HH; Malebari AM; Dahlous KA; Fayne D; El-Faham A (2020) 'Synthesis, Anti-proliferative Activity, and Molecular Docking Study of New Series of 1,3-5-Triazine Schiff Base Derivatives'. Molecules (Basel, Switzerland), . [Link] [DOI] | |
| 2019 | Niamh M. O'Boyle; Gloria Ana; Patrick M. Kelly; Seema M. Nathwani; Sara Noorani; Darren Fayne; Sandra A. Bright; Brendan Twamley; Daniela M. Zisterer; Mary J. Meegan (2019) 'Synthesis and evaluation of antiproliferative microtubule-destabilising combretastatin A-4 piperazine conjugates'. ORGANIC & BIOMOLECULAR CHEMISTRY, . [Link] [DOI] | |
| 2019 | Wang S; Malebari AM; Greene TF; O'Boyle NM; Fayne D; Nathwani SM; Twamley B; McCabe T; Keely NO; Zisterer DM; Meegan MJ (2019) '3-Vinylazetidin-2-Ones: Synthesis, Antiproliferative and Tubulin Destabilizing Activity in MCF-7 and MDA-MB-231 Breast Cancer Cells'. Pharmaceuticals (Basel, Switzerland), . [Link] [DOI] | |
| 2018 | Almahboub, S.A.; Narancic, T.; Fayne, D.; O’Connor, K.E. (2018) 'Single point mutations reveal amino acid residues important for Chromobacterium violaceum transaminase activity in the production of unnatural amino acids'. Scientific Reports, . [Link] [DOI] | |
| 2018 | O'Boyle, N.M.; Barrett, I.; Greene, L.M.; Carr, M.; Fayne, D.; Twamley, B.; Knox, A.J.S.; Keely, N.O.; Zisterer, D.M.; Meegan, M.J. (2018) 'Lead Optimization of Benzoxepin-Type Selective Estrogen Receptor (ER) Modulators and Downregulators with Subtype-Specific ERα and ERβ Activity'. Journal of Medicinal Chemistry, . [Link] [DOI] | |
| 2018 | Byrne, A.J.; Bright, S.A.; Fayne, D.; McKeown, J.P.; McCabe, T.; Twamley, B.; Williams, C.; Meegan, M.J. (2018) 'Synthesis, antiproliferative and pro-apoptotic effects of nitrostyrenes and related compounds in Burkitt’s lymphoma'. Medicinal Chemistry, . [Link] [DOI] | |
| 2017 | Kelly, P.M.; Keely, N.O.; Bright, S.A.; Yassin, B.; Ana, G.; Fayne, D.; Zisterer, D.M.; Meegan, M.J. (2017) 'Novel selective estrogen receptor ligand conjugates incorporating endoxifen-combretastatin and cyclofenil-combretastatin hybrid scaffolds: Synthesis and biochemical evaluation'. Molecules, . [Link] [DOI] | |
| 2017 | Malebari, A.M.; Greene, L.M.; Nathwani, S.M.; Fayne, D.; O'Boyle, N.M.; Wang, S.; Twamley, B.; Zisterer, D.M.; Meegan, M.J. (2017) 'β-Lactam analogues of combretastatin A-4 prevent metabolic inactivation by glucuronidation in chemoresistant HT-29 colon cancer cells'. European Journal of Medicinal Chemistry, . [Link] [DOI] | |
| 2016 | Kelly, P.M.; Bright, S.A.; Fayne, D.; Pollock, J.K.; Zisterer, D.M.; Williams, D.C.; Meegan, M.J. (2016) 'Synthesis, antiproliferative and pro-apoptotic activity of 2-phenylindoles'. Bioorganic and Medicinal Chemistry, . [Link] [DOI] | |
| 2016 | Lecca, D.; Nevin, D.K.; Mulas, G.; Casu, M.A.; Diana, A.; Rossi, D.; Sacchetti, G.; Fayne, D.; Carta, A.R. (2016) 'Erratum: Corrigendum to “Neuroprotective and anti-inflammatory properties of a novel non-thiazolidinedione PPARγ agonist in vitro and in MPTP-treated mice” (Neuroscience (2015) 302 (23–35)(S030645221500367X)(10.1016/j.neuroscience.2015.04.026))'. Neuroscience, . [Link] [DOI] | |
| 2015 | Lecca D; Nevin DK; Mulas G; Casu MA; Diana A; Rossi D; Sacchetti G; Fayne; Carta AR (2015) 'Neuroprotective and anti-inflammatory properties of a novel non-thiazolidinedione PPARγ agonist in vitro and in MPTP-treated mice'. Neuroscience, . [Link] [DOI] | |
| 2014 | Kesel, A.J.; Huang, Z.; Murray, M.G.; Prichard, M.N.; Caboni, L.; Nevin, D.K.; Fayne, D.; Lloyd, D.G.; Detorio, M.A.; Schinazi, R.F. (2014) 'Retinazone inhibits certain blood-borne human viruses including Ebola virus Zaire'. Antiviral Chemistry and Chemotherapy, . [Link] [DOI] | |
| 2014 | Mawhinney, L.; Armstrong, M.E.; O' Reilly, C.; Bucala, R.; Leng, L.; Fingerle-Rowson, G.; Fayne, D.; Keane, M.P.; Tynan, A.; Maher, L.; Cooke, G.; Lloyd, D.; Conroy, H.; Donnelly, S.C. (2014) 'Macrophage migration inhibitory factor (MIF) enzymatic activity and lung cancer'. Molecular medicine (Cambridge, Mass.), . [Link] [DOI] | |
| 2014 | Caboni, L.; Gálvez-Llompart, M.; Gálvez, J.; Blanco, F.; Rubio-Martinez, J.; Fayne, D.; Lloyd, D.G. (2014) 'Molecular topology applied to the discovery of 1-benzyl-2-(3-fluorophenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2 h -pyrrole-5-one as a non-ligand-binding-pocket antiandrogen'. Journal of Chemical Information and Modeling, . [Link] [DOI] | |
| 2014 | Svärd, J.; Blanco, F.; Nevin, D.; Fayne, D.; Mulcahy, F.; Hennessy, M.; Spiers, J.P. (2014) 'Differential interactions of antiretroviral agents with LXR, ER and GR nuclear receptors: Potential contributing factors to adverse events'. British Journal of Pharmacology, . [Link] [DOI] | |
| 2013 | Caboni, L.; Egan, B.; Kelly, B.; Blanco, F.; Fayne, D.; Meegan, M.J.; Lloyd, D.G. (2013) 'Structure-activity relationships in non-ligand binding pocket (Non-LBP) diarylhydrazide antiandrogens'. Journal of Chemical Information and Modeling, . [Link] [DOI] | |
| 2013 | Fayne, D. (2013) 'De-peptidising protein-protein interactions - Big jobs for small molecules'. Drug Discovery Today: Technologies, . [Link] [DOI] | |
| 2012 | McKay, P.B.; Fayne, D.; Horn, H.W.; James, T.; Peters, M.B.; Carta, G.; Caboni, L.; Nevin, D.K.; Price, T.; Bradley, G.; Williams, D.C.; Rice, J.E.; Lloyd, D.G. (2012) 'Consensus computational ligand-based design for the identification of novel modulators of human estrogen receptor alpha'. Molecular Informatics, . [Link] [DOI] | |
| 2012 | Caboni, L.; Kinsella, G.K.; Blanco, F.; Fayne, D.; Jagoe, W.N.; Carr, M.; Williams, D.C.; Meegan, M.J.; Lloyd, D.G. (2012) 'True antiandrogens-selective non-ligand-binding pocket disruptors of androgen receptor-coactivator interactions: Novel tools for prostate cancer'. Journal of Medicinal Chemistry, . [Link] [DOI] | |
| 2012 | Blanco, F.; Egan, B.; Caboni, L.; Elguero, J.; O'Brien, J.; McCabe, T.; Fayne, D.; Meegan, M.J.; Lloyd, D.G. (2012) 'Study of E/Z isomerization in a series of novel non-ligand binding pocket androgen receptor antagonists'. Journal of Chemical Information and Modeling, . [Link] [DOI] | |
| 2012 | Nevin, D.K.; Peters, M.B.; Carta, G.; Fayne, D.; Lloyd, D.G. (2012) 'Integrated virtual screening for the identification of novel and selective peroxisome proliferator-activated receptor (PPAR) scaffolds'. Journal of Medicinal Chemistry, . [Link] [DOI] | |
| 2011 | Nevin, D.K.; Lloyd, D.G.; Fayne, D. (2011) 'Rational targeting of peroxisome proliferating activated receptor subtypes'. Current Medicinal Chemistry, . [Link] | |
| 2011 | Nevin DK; Lloyd DG; Fayne D (2011) 'Rational targeting of peroxisome proliferating activated receptor subtypes'. . [Link] [DOI] | |
| 2011 | McKay, P.B.; Peters, M.B.; Carta, G.; Flood, C.T.; Dempsey, E.; Bell, A.; Berry, C.; Lloyd, D.G.; Fayne, D. (2011) 'Identification of plasmepsin inhibitors as selective anti-malarial agents using ligand based drug design'. Bioorganic and Medicinal Chemistry Letters, . [Link] [DOI] | |
| 2010 | Greene, L.M.; Nathwani, S.M.; Bright, S.A.; Fayne, D.; Croke, A.; Gagliardi, M.; McElligott, A.M.; O'Connor, L.; Carr, M.; Keely, N.O.; O'Boyle, N.M.; Carroll, P.; Sarkadi, B.; Conneally, E.; Lloyd, D.G.; Lawler, M.; Meegan, M.J.; Zisterer, D.M. (2010) 'The vascular targeting agent combretastatin-A4 and a novel cis-restricted β-lactam analogue, CA-432, induce apoptosis in human chronic myeloid leukemia cells and ex vivo patient samples including those displaying multidrug resistance'. Journal of Pharmacology and Experimental Therapeutics, . [Link] [DOI] | |
| 2010 | Cloonan, S.M.; Drozgowska, A.; Fayne, D.; Williams, D.C. (2010) 'The antidepressants maprotiline and fluoxetine have potent selective antiproliferative effects against burkitt lymphoma independently of the norepinephrine and serotonin transporters'. Leukemia and Lymphoma, . [Link] [DOI] | |
| 2010 | Onnis, V.; Kinsella, G.K.; Carta, G.; Jagoe, W.N.; Price, T.; Williams, D.C.; Fayne, D.; Lloyd, D.G. (2010) 'Virtual screening for the identification of novel nonsteroidal glucocorticoid modulators'. Journal of Medicinal Chemistry, . [Link] [DOI] | |
| 2010 | Nathwani, S.-M.; Butler, S.; Fayne, D.; McGovern, N.N.; Sarkadi, B.; Meegan, M.J.; Lloyd, D.G.; Campiani, G.; Lawler, M.; Williams, D.C.; Zisterer, D.M. (2010) 'Novel microtubule-targeting agents, pyrrolo-1,5-benzoxazepines, induce apoptosis in multi-drug-resistant cancer cells'. Cancer Chemotherapy and Pharmacology, . [Link] [DOI] | |
| 2010 | Yang, Y.; Carta, G.; Peters, M.B.; Price, T.; O'Boyle, N.; Knox, A.J.S.; Fayne, D.; Williams, D.C.; Meegan, M.J.; Lloyd, D.G. (2010) ''TieredScreen' - Layered virtual screening tool for the identification of novel estrogen receptor alpha modulators'. Molecular Informatics, . [Link] [DOI] | |
| 2009 | Knox, A.J.S.; Price, T.; Pawlak, M.; Golfis, G.; Flood, C.T.; Fayne, D.; Williams, D.C.; Meegan, M.J.; Lloyd, D.G. (2009) 'Integration of ligand and structure-based virtual screening for the identification of the first dual targeting agent for heat shock protein 90 (Hsp90) and tubulin'. Journal of Medicinal Chemistry, . [Link] [DOI] | |
| 2009 | Onnis, V.; Kinsella, G.K.; Carta, G.; Fayne, D.; Lloyd, D.G. (2009) 'Rational ligand-based virtual screening and structure-activity relationship studies in the ligand-binding domain of the glucocorticoid receptor-α'. Future Medicinal Chemistry, . [Link] [DOI] | |
| 2009 | Onnis, V.; Kinsella, G.K.; Carta, G.; Fayne, D.; Lloyd, D.G. (2009) 'Rational structure-based drug design and optimization in the ligand-binding domain of the glucocorticoid receptor-α'. Future Medicinal Chemistry, . [Link] [DOI] | |
| 2009 | Veith, H.; Southall, N.; Huang, R.; James, T.; Fayne, D.; Artemenko, N.; Shen, M.; Inglese, J.; Austin, C.P.; Lloyd, D.G.; Auld, D.S. (2009) 'Comprehensive characterization of cytochrome P450 isozyme selectivity across chemical libraries'. Nature Biotechnology, . [Link] [DOI] | |
| 2006 | Lloyd, D.G.; Golfis, G.; Knox, A.J.S.; Fayne, D.; Meegan, M.J.; Oprea, T.I. (2006) 'Oncology exploration: Charting cancer medicinal chemistry space'. Drug Discovery Today, . [Link] [DOI] | |
| 2006 | Carta, G.; Onnis, V.; Knox, A.J.S.; Fayne, D.; Lloyd, D.G. (2006) 'Permuting input for more effective sampling of 3D conformer space'. Journal of Computer-Aided Molecular Design, . [Link] [DOI] | |
| 2000 | Kane, P.; Kincaid, K.; Fayne, D.; Diamond, D.; McKervey, M.A. (2000) 'Modelling metal complexes of calixarene esters and phosphine oxides using molecular mechanics'. Journal of Molecular Modeling, . [Link] | |
| 1998 | Bell, S.E.J.; McKervey, M.A.; Fayne, D.; Kane, P.; Diamond, D. (1998) 'Molecular modeling of calixarenes with group i metal ions'. Journal of Molecular Modeling, . [Link] | |
| 1998 | Kane, P.; Fayne, D.; Diamond, D.; Bell, S.E.J.; McKervey, M.A. (1998) 'Modelling of the sodium complex of a calixarene tetraester in the 1,3-alternate conformation'. Journal of Molecular Modeling, . [Link] | |
| 1997 | Howarth, J.; Hanlon, K.; Fayne, D.; McCormac, P. (1997) 'Moisture stable dialkylimidazolium salts as heterogeneous and homogeneous Lewis acids in the Diels-Alder reaction'. Tetrahedron Letters, 38 . [Link] [DOI] |
Certain data included herein are derived from the © Web of Science (2024) of Clarivate. All rights reserved.
Research Interests
His research focus is the rational computational design of novel small molecular modulators of key disease related proteins. Nuclear receptors are a major research interest of his, as is the development of computational tools to assist the drug discovery process. A key aspect of his work is forming a bridge between chemistry & biology and utilising computational design methodologies to collaboratively discovery novel small molecules with the potential to treat human disease. More recently he has collaborated with colleagues to identify novel small molecule inhibitors of IL-17A (inflammation/autoimmune), LspA (Anti-bacterial) and Vif (Anti-viral). To date he has successfully filed two patents, published ~50 articles in peer-reviewed journals and one book chapter.
His molecular design group (MDG) currently consists of three PhD candidates and one IRC funded postdoctoral researcher.