![Claire Simons](https://profiles-cardiff.imgix.net/attachments/2958?w=200&h=200&auto=format&crop=faces&fit=crop&q=90")
Dr Claire Simons
- Available for postgraduate supervision
Teams and roles for Claire Simons
Overview
I graduated with a BSc (Hons) degree in Chemistry from Kings College London in 1989 and continued at Kings to undertake a PhD in the laboratories of Professor Colin B. Reese on "Studies in the synthesis of ribonucleoside and oligonucleotide analogues".
On completion of my PhD in 1992 I obtained a NIH exchange fellowship and worked at the Michigan Cancer Foundation (now the Karmanos Cancer Institute), Detroit, USA on the synthesis of antiviral allenic derived nucleic acids under the supervision of Dr Jiri Zemlicka.
In 1994 I returned to Europe to take up a postdoctoral position at the Institut de Chimie des Substances Naturelles, Gif-sur-Yvette, Paris to work on the Taxol project under the supervision of Dr Francoise Kuong-Huu and a postdoctoral position at the University of Leicester in the laboratories of Dr Paul Jenkins involving studies towards the total synthesis of Taxol.
I joined the School of Pharmacy and Pharmaceutical Sciences as a lecturer in 1995 and currently hold the position of Senior Lecturer.
Publication
2025
- Ali, B. S. et al., 2025. Further insights into the multitarget anticancer activity of tetrahydrocarbazole-1-amine/5-arylidene-4-thiazolinone based hybrids. Bioorganic Chemistry 164 108853. (10.1016/j.bioorg.2025.108853)
- Alsulaimany, M. et al. 2025. Exploring medium and long arm extensions of 1,2,4-triazole derivatives as Candida albicans 14α-demethylase (CYP51) inhibitors. RSC Medicinal Chemistry 16 (5), pp.2270-2280. (10.1039/D4MD00863D)
- Alsulaimany, M. et al. 2025. Exploring long arm amide-linked side chains in the design of antifungal azole inhibitors of sterol 14α-demethylase (CYP51). Journal of Medicinal Chemistry 68 (11), pp.10781-10799. (10.1021/acs.jmedchem.4c02922)
- Alsulaimany, M. , Simons, C. and Abdallah, N. A. 2025. Exploring a new role of cyclic and acyclic ionophores in the potentiometric recognition of organic drug molecules beyond metal ions: Case study with ephedrine hydrochloride. Journal of the Indian Chemical Society 102 (12) 102269. (10.1016/j.jics.2025.102269)
- Eissa, A. G. et al. 2025. Development of benzofuran-derived sulfamates as dual aromatase-steroid sulfatase inhibitors (DASIs): design, synthesis and biological evaluation.. RSC Medicinal Chemistry 16 (4), pp.1606-1618. (10.1039/d4md00795f)
2024
- Abdallah, N. A. et al., 2024. Utilization of azamacrocyclic ionophores as recognition elements for the potentiometric determination of gallic acid in various matrices. Microchemical Journal 207 111804. (10.1016/j.microc.2024.111804)
2023
- Eissa, A. G. et al. 2023. Pyridine based dual binding site aromatase (CYP19A1) inhibitors. RSC Medicinal Chemistry 14 (2), pp.356-366. (10.1039/d2md00352j)
- Elbaramawi, S. S. et al., 2023. Exploring Proteus mirabilis methionine tRNA synthetase active site: homology model construction, molecular dynamics, pharmacophore and docking validation. Pharmaceuticals 16 (9) 1263. (10.3390/ph16091263)
- Zawal, A. G. et al., 2023. Targeting Mycobacterium tuberculosis: synthesis, in vitro and in silico evaluation of novel N1-(benzo[d]oxazol-2-yl)-N4-arylidine compounds. Archiv der Pharmazie 356 (8) 2300187. (10.1002/ardp.202300187)
2022
- Abdel-Hafez, G. A. et al., 2022. Synthesis, computational study and biological evaluation of 9-acridinyl and 1-coumarinyl-1,2,3-triazole-4-yl derivatives as topoisomerase II inhibitors. Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1), pp.502-513. (10.1080/14756366.2021.2021898)
- Alshabani, L. A. et al. 2022. Synthesis, biological evaluation and computational studies of pyrazole derivatives as Mycobacterium tuberculosis CYP121A1 inhibitors. RSC Medicinal Chemistry 13 (11), pp.1350-1360. (10.1039/D2MD00155A)
- Eissa, A. G. et al. 2022. 4th generation nonsteroidal aromatase inhibitors: An iterative SAR-guided design, synthesis, and biological evaluation towards picomolar dual binding inhibitors. European Journal of Medicinal Chemistry 240 114569. (10.1016/j.ejmech.2022.114569)
- Noureldin, N. A. et al., 2022. Phenylalanyl tRNA synthetase (PheRS) substrate mimics: design, synthesis, molecular dynamics and antimicrobial evaluation. RSC Advances 12 (4), pp.2511-2524. (10.1039/D1RA06439H)
2021
- Kumar, A. et al., 2021. Surface hydrophobics mediate functional dimerization of CYP121A1 of Mycobacterium tuberculosis. Scientific Reports 11 (1) 394. (10.1038/s41598-020-79545-y)
- Noureldin, N. A. et al., 2021. Design, computational studies, synthesis and in vitro antimicrobial evaluation of benzimidazole based thio-oxadiazole and thio-thiadiazole analogues. BMC Chemistry 15 (1) 58. (10.1186/s13065-021-00785-8)
2020
- Bilip, M. et al., 2020. Liposomal delivery of hydrophobic RAMBAs provides good bioavailability and significant enhancement of retinoic acid signalling in neuroblastoma tumour cells. Journal of Drug Targeting 28 (6), pp.643-654. (10.1080/1061186X.2019.1710157)
- Binjubair, F. A. et al. 2020. Small‐molecule inhibitors targeting sterol 14α‐Demethylase (CYP51): synthesis, molecular modelling and evaluation against Candida albicans. ChemMedChem 15 (14), pp.1294-1309. Volume15, Issue14 July 20, 2020 Pages 1294-1309. (10.1002/cmdc.202000250)
- Kishk, S. M. et al., 2020. Molecular insights into human transmembrane protease serine-2 (TMPS2) inhibitors against SARS-CoV2: homology modelling, molecular dynamics, and docking studies. Molecules 25 (21) 5007. (10.3390/molecules25215007)
- Lebouvier, N. et al., 2020. Synthesis, optimization, antifungal activity, selectivity, and CYP51 binding of new 2-Aryl-3-azolyl-1-indolyl-propan-2-ols. Pharmaceuticals 13 (8) 186. (10.3390/ph13080186)
2019
- Kishk, S. M. et al. 2019. Design and synthesis of imidazole and triazole pyrazoles as mycobacterium tuberculosis CYP121A1 inhibitors. ChemistryOpen 8 (7), pp.995-1011. (10.1002/open.201900227)
- Kishk, S. M. et al. 2019. Synthesis and biological evaluation of novel cYY analogues targeting Mycobacterium tuberculosis CYP121A1. Bioorganic and Medicinal Chemistry 27 (8), pp.-. (10.1016/j.bmc.2019.02.051)
- Mohammed, A. F. et al., 2019. Synthesis and anti-HSV activity of tricyclic penciclovir and hydroxybutylguanine derivatives. Bioorganic & Medicinal Chemistry 27 (6), pp.1023-1033. (10.1016/j.bmc.2019.02.005)
2018
- Abd El-wahab, H. A. et al., 2018. Design, synthesis and evaluation against Mycobacterium tuberculosis of azole piperazine derivatives as dicyclotyrosine (cYY) mimics. Bioorganic & Medicinal Chemistry 26 (1), pp.161-176. (10.1016/j.bmc.2017.11.030)
- Elbaramawi, S. et al. 2018. Design, synthesis and microbiological evaluation of novel compounds as potential Staphylococcus aureus phenylalanine tRNA synthetase inhibitors. Egyptian Journal of Chemistry 61 , pp.9-25. 28. (10.21608/ejchem.2018.4070.1357)
2017
- Elbaramawi, S. S. et al. 2017. Exploring the binding sites of Staphylococcus aureus phenylalanine tRNA synthetase: A homology model approach. Journal of Molecular Graphics and Modelling 73 , pp.36-47. (10.1016/j.jmgm.2017.02.002)
- Taban, I. et al. 2017. Novel aryl substituted pyrazoles as small molecule inhibitors of cytochrome P450 CYP121A1: Synthesis and antimycobacterial evaluation. Journal of Medicinal Chemistry 60 (24), pp.10257-10267. (10.1021/acs.jmedchem.7b01562)
- Taban, I. M. et al. 2017. Analysis of the binding sites of vitamin D 1α-hydroxylase (CYP27B1) and vitamin D 24-hydroxylase (CYP24A1) for the design of selective CYP24A1 inhibitors: homology modelling, molecular dynamics simulations and identification of key binding requirements. Bioorganic & Medicinal Chemistry 25 (20), pp.5629-5636. (10.1016/j.bmc.2017.08.036)
- Taban, I. M. et al. 2017. Synthesis, molecular modelling and CYP24A1 inhibitory activity of novel of (E)-N-(2-(1H-imidazol-1-yl)-2-(phenylethyl)-3/4-styrylbenzamides. Bioorganic and Medicinal Chemistry 25 (15), pp.4076-4087. (10.1016/j.bmc.2017.05.055)
2016
- Abd El-wahab, H. A. A. et al., 2016. Mycobacterial CYP121 as a target for anti-TB drug discovery. Der Pharma Chemica 8 (6), pp.178-188.
- Eissa, A. G. et al., 2016. Targeting methionyl tRNA synthetase: design, synthesis and antibacterial activity against Clostridium difficileof novel 3-biaryl-N-benzylpropan-1-amine derivatives. Journal of Enzyme Inhibition and Medicinal Chemistry 31 (6), pp.1694-1697. (10.3109/14756366.2016.1140754)
- Stoney, P. N. et al., 2016. Expression of the retinoic acid catabolic enzyme CYP26B1 in the human brain to maintain signaling homeostasis. Brain Structure and Function 221 (6), pp.3315-3326. (10.1007/s00429-015-1102-z)
2014
- 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)
- Ferla, S. et al. 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)
2012
- 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)
- 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)
- Linley, E. et al. 2012. Use of hydrogen peroxide as a biocide: new consideration of its mechanisms of biocidal action. Journal of Antimicrobial Chemotherapy 67 (7), pp.1589-1596. (10.1093/jac/dks129)
- Linley, E. et al. 2012. Use of hydrogen peroxide as a biocide: new consideration of its mechanisms of biocidal action. Journal of Antimicrobial Chemotherapy 67 (7), pp.1589-1596. (10.1093/jac/dks129)
2011
- 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)
- Gomaa, M. S. et al. 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)
- Natividad, G. M. et al. 2011. Actions of Artemisia vulgaris extracts and isolated sesquiterpene lactones against receptors mediating contraction of guinea pig ileum and trachea. Journal of Ethnopharmacology 137 (1), pp.808-816. (10.1016/j.jep.2011.06.042)
- 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)
2010
- Aboraia, A. S. et al., 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)
- 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)
- Al Moubarak, E. M. and Simons, C. 2010. A homology model for Clostridium difficile methionyl tRNA synthetase: active site analysis and docking interactions. Journal of Molecular Modeling 17 (7), pp.1679-1693. (10.1007/s00894-010-0871-9)
- Finnegan, M. et al. 2010. Mode of action of hydrogen peroxide and other oxidizing agents: differences between liquid and gas forms. Journal of Antimicrobial Chemotherapy 65 (10), pp.2108-2115. (10.1093/jac/dkq308)
- Jasamai, M. , Simons, C. and Balzarini, J. 2010. Synthesis of Novel 6-Azapyrimidine Acyclic Nucleoside Analogues and Antiviral Evaluation. Nucleosides, Nucleotides & Nucleic Acids 29 (7), pp.535-541. (10.1080/15257771003781634)
2009
- Pautus, S. et al., 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)
2008
- Aboraia, A. S. M. , Gomaa, M. S. and Simons, C. 2008. Molecular modelling and synthesis of novel CYP26A1 inhibitors [334 Poster]. Presented at: EORTC-NCI-AACR Symposium on Molecular Targets and Cancer Therapeutics Geneva, Switzerland 20-24 October 2008. 20th EORTC-NCI-AACR Symposium on Molecular Targets and Cancer Therapeutics :. EJC Supplements Vol. 6. Amsterdam; London: Elsevier. , pp.106. (10.1016/S1359-6349(08)72268-7)
- Gomaa, M. S. et al., 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)
- Jasamai, M. , Balzarini, J. and Simons, C. 2008. 6-Azathymidine-4′-thionucleosides: synthesis and antiviral evaluation. Journal of Enzyme Inhibition and Medicinal Chemistry 23 (1), pp.56-61. (10.1080/14756360701442340)
2007
- 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)
- McCaffery, P. and Simons, C. 2007. Prospective teratology of retinoic acid metabolic blocking agents (RAMBAs) and loss of CYP26 activity. Current Pharmaceutical Design 13 (29), pp.3020-3037. (10.2174/138161207782110534)
- Pautus, S. M. , Coogan, M. P. and Simons, C. 2007. Synthesis and CYP26A1 inhibitory activity of 1-[benzofuran-2-yl-(4-alkyl/aryl-phenyl)-methyl]-1H-triazoles and amino-benzooxazole derivatives [Abstract]. Abstracts of Papers - American Chemical Society 233 , pp.636.
2006
- Gomaa, M. S. et al., 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)
- Pautus, S. M. et al. 2006. Synthesis and CYP26A1 inhibitory activity of 1-[benzofuran-2-yl-(4-alkyl/aryl-phenyl)-methyl]-1H-triazoles. Bioorganic & Medicinal Chemistry 14 (11), pp.3643-3653. (10.1016/j.bmc.2006.01.018)
- Saberi, M. R. et al., 2006. Potent CYP19 (Aromatase) 1-[(Benzofuran-2-yl)(phenylmethyl)pyridine, -imidazole, and -triazole Inhibitors: Synthesis and Biological Evaluation. Journal of Medicinal Chemistry 49 (3), pp.1016-1022. (10.1021/jm0508282)
- Simons, C. , Yee, S. W. and Campbell, M. J. 2006. Inhibition of vitamin D3 metabolism enhances VDR signalling in androgen-independent prostate cancer cells. The Journal of Steroid Biochemistry and Molecular Biology 98 (4-5), pp.228-235. (10.1016/j.jsbmb.2005.11.004)
2005
- Angotti, M. et al., 2005. Effect of 2-(4-aminophenylmethyl)-6-hydroxy-3, 4-dihydronaphthalen-1 (2H)-one on all-trans and 13-cis-retinoic acid levels in plasma quantified by high perfomance liquid chromatography coupled to tandem mass spectrometry. Journal Of Enzyme Inhibition And Medicinal Chemistry 20 (3), pp.219-226.
- Angotti, M. et al., 2005. Effect of 2-(4-aminophenylmethyl)-6-hydroxy-3,4-dihydronaphthalen-1(2H)-one on all-transand 13-cis-retinoic acid levels in plasma quantified by high perfomance liquid chromatography coupled to tandem mass spectrometry. Journal of Enzyme Inhibition and Medicinal Chemistry 20 (3), pp.219-226. (10.1080/14756360400008889)
- Jasamai, M. and Simons, C. 2005. The synthesis of novel 6-azapyrimidine-thio-nucleoside analogues [Abstract]. Journal of Pharmacy and Pharmacology 57 (S1), pp.S33. (10.1211/002235705778248451)
- Saberi, M. R. , Shah, K. and Simons, C. 2005. Benzofuran- and furan-2-yl-(phenyl)-3-pyridylmethanols: Synthesis and inhibition of P450 aromatase. Journal of Enzyme Inhibition and Medicinal Chemistry 20 (2), pp.135-141. (10.1080/14756360400015256)
- Simons, C. 2005. Hot Topic: Nucleoside and Nucleotide Therapeutics: Recent Targets in Medicinal Chemistry [Editorial]. Current Topics in Medicinal Chemistry 5 (13), pp.1189-1190. (10.2174/156802605774463060)
- Simons, C. , Wu, Q. and Htar, T. 2005. Recent Advances in Antiviral Nucleoside and Nucleotide Therapeutics. Current Topics in Medicinal Chemistry 5 (13), pp.1191-1203. (10.2174/156802605774463051)
- 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)
- Yee, S. W. , Shah, B. and Simons, C. 2005. Synthesis and antimycobacterial activity of 7-O-substituted-4-methyl-2H-2-chromenone derivativesvsMycobacterium tuberculosis. Journal of Enzyme Inhibition and Medicinal Chemistry 20 (2), pp.109-113. (10.1080/14756360400002015)
2004
- Abulrob, A. N. et al., 2004. Identification and biological evaluation of grapefruit oil components as potential novel efflux pump modulators in methicillin-resistant Staphylococcus aureus bacterial strains. Phytochemistry 65 (22), pp.3021-3027.
- Kifli, N. et al. 2004. Novel imidazo[1,2-c]pyrimidine base-modified nucleosides: synthesis and antiviral evaluation. Bioorganic & Medicinal Chemistry 12 (15), pp.4245-4252. (10.1016/j.bmc.2004.05.017)
- Maslen, H. L. et al., 2004. 6-Azapyrimidine-2'-deoxy-4'-thionucleosides: potent antiviral agents in TK+ and TK- HSV and VZV viral strains. Journal of Medicinal Chemistry 47 (22), pp.5482-5491. (10.1021/jm049806q)
- Yee, S. W. and Simons, C. 2004. Synthesis and CYP24 inhibitory activity of 2-substituted-3,4-dihydro-2H-naphthalen-1-one (tetralone) derivatives. Bioorganic & Medicinal Chemistry Letters 14 (22), pp.5651-5654.
- Yee, S. W. and Simons, C. 2004. Synthesis and evaluation of tetralone derivatives: P450 enzyme inhibitors as differentiating agents for the treatment of hormone-refractory prostate cancer. Journal Of Pharmacy And Pharmacology 56 (s1), pp.S58-S58.
2003
- Greer, V. P. et al. 2003. Some 1,2-diphenylethane derivatives as inhibitors of retinoic acid-metabolising enzymes. Journal of Enzyme Inhibition and Medicinal Chemistry 18 (5), pp.431-443.
- Kirby, A. J. et al. 2003. Inhibition of retinoic acid metabolising enzymes by 2-(4-aminophenylmethyl)-6-hydroxy-3,4-dihydronaphthalen-1(2H)-one and related compounds. Journal Of Enzyme Inhibition And Medicinal Chemistry 18 (1), pp.27-33.
2001
- Vinh, T. K. et al. 2001. 1-[(Benzofuran-2-yl) phenylmethyl] triazoles as steroidogenic inhibitors: synthesis and in vitro inhibition of human placental CYP19 aromatase. Anti-Cancer Drug Design 16 (4-5), pp.217-225.
Articles
- Abd El-wahab, H. A. A. et al., 2016. Mycobacterial CYP121 as a target for anti-TB drug discovery. Der Pharma Chemica 8 (6), pp.178-188.
- Abd El-wahab, H. A. et al., 2018. Design, synthesis and evaluation against Mycobacterium tuberculosis of azole piperazine derivatives as dicyclotyrosine (cYY) mimics. Bioorganic & Medicinal Chemistry 26 (1), pp.161-176. (10.1016/j.bmc.2017.11.030)
- Abdallah, N. A. et al., 2024. Utilization of azamacrocyclic ionophores as recognition elements for the potentiometric determination of gallic acid in various matrices. Microchemical Journal 207 111804. (10.1016/j.microc.2024.111804)
- Abdel-Hafez, G. A. et al., 2022. Synthesis, computational study and biological evaluation of 9-acridinyl and 1-coumarinyl-1,2,3-triazole-4-yl derivatives as topoisomerase II inhibitors. Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1), pp.502-513. (10.1080/14756366.2021.2021898)
- Aboraia, A. S. et al., 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)
- 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)
- Abulrob, A. N. et al., 2004. Identification and biological evaluation of grapefruit oil components as potential novel efflux pump modulators in methicillin-resistant Staphylococcus aureus bacterial strains. Phytochemistry 65 (22), pp.3021-3027.
- Al Moubarak, E. M. and Simons, C. 2010. A homology model for Clostridium difficile methionyl tRNA synthetase: active site analysis and docking interactions. Journal of Molecular Modeling 17 (7), pp.1679-1693. (10.1007/s00894-010-0871-9)
- Ali, B. S. et al., 2025. Further insights into the multitarget anticancer activity of tetrahydrocarbazole-1-amine/5-arylidene-4-thiazolinone based hybrids. Bioorganic Chemistry 164 108853. (10.1016/j.bioorg.2025.108853)
- Alshabani, L. A. et al. 2022. Synthesis, biological evaluation and computational studies of pyrazole derivatives as Mycobacterium tuberculosis CYP121A1 inhibitors. RSC Medicinal Chemistry 13 (11), pp.1350-1360. (10.1039/D2MD00155A)
- Alsulaimany, M. et al. 2025. Exploring medium and long arm extensions of 1,2,4-triazole derivatives as Candida albicans 14α-demethylase (CYP51) inhibitors. RSC Medicinal Chemistry 16 (5), pp.2270-2280. (10.1039/D4MD00863D)
- Alsulaimany, M. et al. 2025. Exploring long arm amide-linked side chains in the design of antifungal azole inhibitors of sterol 14α-demethylase (CYP51). Journal of Medicinal Chemistry 68 (11), pp.10781-10799. (10.1021/acs.jmedchem.4c02922)
- Alsulaimany, M. , Simons, C. and Abdallah, N. A. 2025. Exploring a new role of cyclic and acyclic ionophores in the potentiometric recognition of organic drug molecules beyond metal ions: Case study with ephedrine hydrochloride. Journal of the Indian Chemical Society 102 (12) 102269. (10.1016/j.jics.2025.102269)
- Angotti, M. et al., 2005. Effect of 2-(4-aminophenylmethyl)-6-hydroxy-3, 4-dihydronaphthalen-1 (2H)-one on all-trans and 13-cis-retinoic acid levels in plasma quantified by high perfomance liquid chromatography coupled to tandem mass spectrometry. Journal Of Enzyme Inhibition And Medicinal Chemistry 20 (3), pp.219-226.
- Angotti, M. et al., 2005. Effect of 2-(4-aminophenylmethyl)-6-hydroxy-3,4-dihydronaphthalen-1(2H)-one on all-transand 13-cis-retinoic acid levels in plasma quantified by high perfomance liquid chromatography coupled to tandem mass spectrometry. Journal of Enzyme Inhibition and Medicinal Chemistry 20 (3), pp.219-226. (10.1080/14756360400008889)
- Bilip, M. et al., 2020. Liposomal delivery of hydrophobic RAMBAs provides good bioavailability and significant enhancement of retinoic acid signalling in neuroblastoma tumour cells. Journal of Drug Targeting 28 (6), pp.643-654. (10.1080/1061186X.2019.1710157)
- Binjubair, F. A. et al. 2020. Small‐molecule inhibitors targeting sterol 14α‐Demethylase (CYP51): synthesis, molecular modelling and evaluation against Candida albicans. ChemMedChem 15 (14), pp.1294-1309. Volume15, Issue14 July 20, 2020 Pages 1294-1309. (10.1002/cmdc.202000250)
- Eissa, A. G. et al. 2022. 4th generation nonsteroidal aromatase inhibitors: An iterative SAR-guided design, synthesis, and biological evaluation towards picomolar dual binding inhibitors. European Journal of Medicinal Chemistry 240 114569. (10.1016/j.ejmech.2022.114569)
- Eissa, A. G. et al., 2016. Targeting methionyl tRNA synthetase: design, synthesis and antibacterial activity against Clostridium difficileof novel 3-biaryl-N-benzylpropan-1-amine derivatives. Journal of Enzyme Inhibition and Medicinal Chemistry 31 (6), pp.1694-1697. (10.3109/14756366.2016.1140754)
- Eissa, A. G. et al. 2025. Development of benzofuran-derived sulfamates as dual aromatase-steroid sulfatase inhibitors (DASIs): design, synthesis and biological evaluation.. RSC Medicinal Chemistry 16 (4), pp.1606-1618. (10.1039/d4md00795f)
- Eissa, A. G. et al. 2023. Pyridine based dual binding site aromatase (CYP19A1) inhibitors. RSC Medicinal Chemistry 14 (2), pp.356-366. (10.1039/d2md00352j)
- Elbaramawi, S. et al. 2018. Design, synthesis and microbiological evaluation of novel compounds as potential Staphylococcus aureus phenylalanine tRNA synthetase inhibitors. Egyptian Journal of Chemistry 61 , pp.9-25. 28. (10.21608/ejchem.2018.4070.1357)
- Elbaramawi, S. S. et al., 2023. Exploring Proteus mirabilis methionine tRNA synthetase active site: homology model construction, molecular dynamics, pharmacophore and docking validation. Pharmaceuticals 16 (9) 1263. (10.3390/ph16091263)
- Elbaramawi, S. S. et al. 2017. Exploring the binding sites of Staphylococcus aureus phenylalanine tRNA synthetase: A homology model approach. Journal of Molecular Graphics and Modelling 73 , pp.36-47. (10.1016/j.jmgm.2017.02.002)
- 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)
- Ferla, S. et al. 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)
- Finnegan, M. et al. 2010. Mode of action of hydrogen peroxide and other oxidizing agents: differences between liquid and gas forms. Journal of Antimicrobial Chemotherapy 65 (10), pp.2108-2115. (10.1093/jac/dkq308)
- 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)
- 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., 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)
- 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)
- Gomaa, M. S. et al. 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)
- 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)
- Gomaa, M. S. et al., 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)
- Greer, V. P. et al. 2003. Some 1,2-diphenylethane derivatives as inhibitors of retinoic acid-metabolising enzymes. Journal of Enzyme Inhibition and Medicinal Chemistry 18 (5), pp.431-443.
- Jasamai, M. , Balzarini, J. and Simons, C. 2008. 6-Azathymidine-4′-thionucleosides: synthesis and antiviral evaluation. Journal of Enzyme Inhibition and Medicinal Chemistry 23 (1), pp.56-61. (10.1080/14756360701442340)
- Jasamai, M. and Simons, C. 2005. The synthesis of novel 6-azapyrimidine-thio-nucleoside analogues [Abstract]. Journal of Pharmacy and Pharmacology 57 (S1), pp.S33. (10.1211/002235705778248451)
- Jasamai, M. , Simons, C. and Balzarini, J. 2010. Synthesis of Novel 6-Azapyrimidine Acyclic Nucleoside Analogues and Antiviral Evaluation. Nucleosides, Nucleotides & Nucleic Acids 29 (7), pp.535-541. (10.1080/15257771003781634)
- Kifli, N. et al. 2004. Novel imidazo[1,2-c]pyrimidine base-modified nucleosides: synthesis and antiviral evaluation. Bioorganic & Medicinal Chemistry 12 (15), pp.4245-4252. (10.1016/j.bmc.2004.05.017)
- Kirby, A. J. et al. 2003. Inhibition of retinoic acid metabolising enzymes by 2-(4-aminophenylmethyl)-6-hydroxy-3,4-dihydronaphthalen-1(2H)-one and related compounds. Journal Of Enzyme Inhibition And Medicinal Chemistry 18 (1), pp.27-33.
- Kishk, S. M. et al., 2020. Molecular insights into human transmembrane protease serine-2 (TMPS2) inhibitors against SARS-CoV2: homology modelling, molecular dynamics, and docking studies. Molecules 25 (21) 5007. (10.3390/molecules25215007)
- Kishk, S. M. et al. 2019. Design and synthesis of imidazole and triazole pyrazoles as mycobacterium tuberculosis CYP121A1 inhibitors. ChemistryOpen 8 (7), pp.995-1011. (10.1002/open.201900227)
- Kishk, S. M. et al. 2019. Synthesis and biological evaluation of novel cYY analogues targeting Mycobacterium tuberculosis CYP121A1. Bioorganic and Medicinal Chemistry 27 (8), pp.-. (10.1016/j.bmc.2019.02.051)
- Kumar, A. et al., 2021. Surface hydrophobics mediate functional dimerization of CYP121A1 of Mycobacterium tuberculosis. Scientific Reports 11 (1) 394. (10.1038/s41598-020-79545-y)
- Lebouvier, N. et al., 2020. Synthesis, optimization, antifungal activity, selectivity, and CYP51 binding of new 2-Aryl-3-azolyl-1-indolyl-propan-2-ols. Pharmaceuticals 13 (8) 186. (10.3390/ph13080186)
- Linley, E. et al. 2012. Use of hydrogen peroxide as a biocide: new consideration of its mechanisms of biocidal action. Journal of Antimicrobial Chemotherapy 67 (7), pp.1589-1596. (10.1093/jac/dks129)
- Linley, E. et al. 2012. Use of hydrogen peroxide as a biocide: new consideration of its mechanisms of biocidal action. Journal of Antimicrobial Chemotherapy 67 (7), pp.1589-1596. (10.1093/jac/dks129)
- Maslen, H. L. et al., 2004. 6-Azapyrimidine-2'-deoxy-4'-thionucleosides: potent antiviral agents in TK+ and TK- HSV and VZV viral strains. Journal of Medicinal Chemistry 47 (22), pp.5482-5491. (10.1021/jm049806q)
- McCaffery, P. and Simons, C. 2007. Prospective teratology of retinoic acid metabolic blocking agents (RAMBAs) and loss of CYP26 activity. Current Pharmaceutical Design 13 (29), pp.3020-3037. (10.2174/138161207782110534)
- Mohammed, A. F. et al., 2019. Synthesis and anti-HSV activity of tricyclic penciclovir and hydroxybutylguanine derivatives. Bioorganic & Medicinal Chemistry 27 (6), pp.1023-1033. (10.1016/j.bmc.2019.02.005)
- Natividad, G. M. et al. 2011. Actions of Artemisia vulgaris extracts and isolated sesquiterpene lactones against receptors mediating contraction of guinea pig ileum and trachea. Journal of Ethnopharmacology 137 (1), pp.808-816. (10.1016/j.jep.2011.06.042)
- Noureldin, N. A. et al., 2021. Design, computational studies, synthesis and in vitro antimicrobial evaluation of benzimidazole based thio-oxadiazole and thio-thiadiazole analogues. BMC Chemistry 15 (1) 58. (10.1186/s13065-021-00785-8)
- Noureldin, N. A. et al., 2022. Phenylalanyl tRNA synthetase (PheRS) substrate mimics: design, synthesis, molecular dynamics and antimicrobial evaluation. RSC Advances 12 (4), pp.2511-2524. (10.1039/D1RA06439H)
- Pautus, S. et al., 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)
- Pautus, S. M. , Coogan, M. P. and Simons, C. 2007. Synthesis and CYP26A1 inhibitory activity of 1-[benzofuran-2-yl-(4-alkyl/aryl-phenyl)-methyl]-1H-triazoles and amino-benzooxazole derivatives [Abstract]. Abstracts of Papers - American Chemical Society 233 , pp.636.
- Pautus, S. M. et al. 2006. Synthesis and CYP26A1 inhibitory activity of 1-[benzofuran-2-yl-(4-alkyl/aryl-phenyl)-methyl]-1H-triazoles. Bioorganic & Medicinal Chemistry 14 (11), pp.3643-3653. (10.1016/j.bmc.2006.01.018)
- Saberi, M. R. et al., 2006. Potent CYP19 (Aromatase) 1-[(Benzofuran-2-yl)(phenylmethyl)pyridine, -imidazole, and -triazole Inhibitors: Synthesis and Biological Evaluation. Journal of Medicinal Chemistry 49 (3), pp.1016-1022. (10.1021/jm0508282)
- Saberi, M. R. , Shah, K. and Simons, C. 2005. Benzofuran- and furan-2-yl-(phenyl)-3-pyridylmethanols: Synthesis and inhibition of P450 aromatase. Journal of Enzyme Inhibition and Medicinal Chemistry 20 (2), pp.135-141. (10.1080/14756360400015256)
- 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)
- Simons, C. 2005. Hot Topic: Nucleoside and Nucleotide Therapeutics: Recent Targets in Medicinal Chemistry [Editorial]. Current Topics in Medicinal Chemistry 5 (13), pp.1189-1190. (10.2174/156802605774463060)
- Simons, C. , Wu, Q. and Htar, T. 2005. Recent Advances in Antiviral Nucleoside and Nucleotide Therapeutics. Current Topics in Medicinal Chemistry 5 (13), pp.1191-1203. (10.2174/156802605774463051)
- Simons, C. , Yee, S. W. and Campbell, M. J. 2006. Inhibition of vitamin D3 metabolism enhances VDR signalling in androgen-independent prostate cancer cells. The Journal of Steroid Biochemistry and Molecular Biology 98 (4-5), pp.228-235. (10.1016/j.jsbmb.2005.11.004)
- Stoney, P. N. et al., 2016. Expression of the retinoic acid catabolic enzyme CYP26B1 in the human brain to maintain signaling homeostasis. Brain Structure and Function 221 (6), pp.3315-3326. (10.1007/s00429-015-1102-z)
- Taban, I. et al. 2017. Novel aryl substituted pyrazoles as small molecule inhibitors of cytochrome P450 CYP121A1: Synthesis and antimycobacterial evaluation. Journal of Medicinal Chemistry 60 (24), pp.10257-10267. (10.1021/acs.jmedchem.7b01562)
- Taban, I. M. et al. 2017. Analysis of the binding sites of vitamin D 1α-hydroxylase (CYP27B1) and vitamin D 24-hydroxylase (CYP24A1) for the design of selective CYP24A1 inhibitors: homology modelling, molecular dynamics simulations and identification of key binding requirements. Bioorganic & Medicinal Chemistry 25 (20), pp.5629-5636. (10.1016/j.bmc.2017.08.036)
- Taban, I. M. et al. 2017. Synthesis, molecular modelling and CYP24A1 inhibitory activity of novel of (E)-N-(2-(1H-imidazol-1-yl)-2-(phenylethyl)-3/4-styrylbenzamides. Bioorganic and Medicinal Chemistry 25 (15), pp.4076-4087. (10.1016/j.bmc.2017.05.055)
- Vinh, T. K. et al. 2001. 1-[(Benzofuran-2-yl) phenylmethyl] triazoles as steroidogenic inhibitors: synthesis and in vitro inhibition of human placental CYP19 aromatase. Anti-Cancer Drug Design 16 (4-5), pp.217-225.
- 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)
- Yee, S. W. , Shah, B. and Simons, C. 2005. Synthesis and antimycobacterial activity of 7-O-substituted-4-methyl-2H-2-chromenone derivativesvsMycobacterium tuberculosis. Journal of Enzyme Inhibition and Medicinal Chemistry 20 (2), pp.109-113. (10.1080/14756360400002015)
- Yee, S. W. and Simons, C. 2004. Synthesis and CYP24 inhibitory activity of 2-substituted-3,4-dihydro-2H-naphthalen-1-one (tetralone) derivatives. Bioorganic & Medicinal Chemistry Letters 14 (22), pp.5651-5654.
- Yee, S. W. and Simons, C. 2004. Synthesis and evaluation of tetralone derivatives: P450 enzyme inhibitors as differentiating agents for the treatment of hormone-refractory prostate cancer. Journal Of Pharmacy And Pharmacology 56 (s1), pp.S58-S58.
- Zawal, A. G. et al., 2023. Targeting Mycobacterium tuberculosis: synthesis, in vitro and in silico evaluation of novel N1-(benzo[d]oxazol-2-yl)-N4-arylidine compounds. Archiv der Pharmazie 356 (8) 2300187. (10.1002/ardp.202300187)
Conferences
- Aboraia, A. S. M. , Gomaa, M. S. and Simons, C. 2008. Molecular modelling and synthesis of novel CYP26A1 inhibitors [334 Poster]. Presented at: EORTC-NCI-AACR Symposium on Molecular Targets and Cancer Therapeutics Geneva, Switzerland 20-24 October 2008. 20th EORTC-NCI-AACR Symposium on Molecular Targets and Cancer Therapeutics :. EJC Supplements Vol. 6. Amsterdam; London: Elsevier. , pp.106. (10.1016/S1359-6349(08)72268-7)
Research
Member of the School's Medicinal Chemistry research discipline.
Research interests
There are three main areas of research within my group at the School of Pharmacy and Pharmaceutical Sciences:
- Cellular differentiation and proliferation - targeting specific enzymes (CYP24 and CYP26) and receptors (PPAR) directed towards the development of therapeutics for the treatment of diseases associated with hyperproliferation e.g. cancers (hormone refractive prostate cancer (HRPC) and neuroblastoma (NBL)) and psoriasis, and as tools for investigating the underlying molecular biology associated with hyperproliferation and neurogenesis.
- Steroidogenesis - targeting enzymes associated with oestrogen production (primarily CYP19/aromatase) for the development of therapeutic agents for the treatment of hromone dependent breast cancer. Other enzyme targets of interest are 17b-hydroxysteroid dehydrogenase (17b-HSD) and oestrone sulfatase.
- Antiinfectives - covering antibacterial (including antimycobacterial) and antiviral agents. Targets include PgP efflux, InhA and P450 enzymes (antibacterial), reverse transcriptase (RT) and DNA polymerase (antiviral - nucleoside mimetics).
Research in my group is multidisciplinary and concerns design, employing computational methods and a range of software, synthesis and in vitro biological evaluation (in-house: CYP19, CYP24, CYP26, 17b-HSD; external collaborations: PPAR, oestrone sulfatase, antiviral and antimycobacterial assays).
Teaching
- PH1122 The role of the pharmacist in professional practice
- PH1125 Chemical and biological properties of drug molecules
- PH2110 Clinical & professionalpharmacy
- PH2112 Principles of drug design
- PH3110 Optimisation of pharmaceutical care
- PH4116 Pharmacy research or scholarship project
- PH4117 Pharmaceutical sciences, pharmacypractice and the population
Current PhD students
- Faizah BinJubair
- Hanadi Asiri
- Ahmed Eissa
