Welsh School of Pharmacy

Recent Publications

Mohamed S. Gomaa, Caroline E. Bridgens, Gareth J. Veal, Christopher P.F. Redfern, Andrea Brancale, Jane L. Armstrong and Claire Simons (2011) Small molecule inhibitors of retinoic acid 4-hydroxylase (CYP26): II. synthesis and biological evaluation of 3-(1H-imidazol- and triazol-1-yl)-2,2-dimethyl-3-(4-(naphthalen-2-ylamino)phenyl)propyl derivatives. Journal of Medicinal Chemistry, DOI 10.1021/jm200695m.

Afraa Siam, Andrea Brancale and Claire Simons (2011) Comparative modelling of 25-hydroxycholesterol-7a-hydroxylase (CYP7B1): ligand binding and analysis of hereditary spastic paraplegia type 5 CYP7B1 mutations. Journal of Molecular Modeling, DOI: 10.1007/s00894-011-1084-6.

Gaudencio M. Natividad, Benson Kariuki, Kenneth J. Broadley, Emma J. Kidd, William R. Ford and Claire Simons (2011) Actions of A. vulgaris extracts and isolated sesquiterpene lactones against receptors mediating contraction of guinea pig ileum trachea. Journal of Ethnopharmacology 137, 808-816.

Mohamed S. Gomaa, Caroline E. Bridgens, Ahmed S. Aboraia, Gareth J. Veal, Christopher P.F. Redfern, Andrea Brancale, Jane L. Armstrong and Claire Simons (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: 2778-2791.

Ehab Al-Moubarak and Claire Simons (2011) A homology model for Clostridium difficile methionyl tRNA synthetase: active site analysis and docking interactions. Journal of Molecular Modeling 17(7), 1679-1693.

Ahmed S. Aboraia, Sook Wah Yee, Mohamed Sayed Gomaa, Nikhil Shah, Anna C. Robotham, Bart Makowski, David Prosser, Andrea Brancale, Glenville Jones and Claire Simons (2010) Synthesis and CYP24A1 inhibitory activity of N-(2-(1H-imidazol-1-yl)-2-phenylethyl)arylamides. Bioorganic & Medicinal Chemistry 18, 4939-4946.

Ahmed S. Aboraia, Bart Makowski, Alba Bahja, David Prosser, Andrea Brancalea, Glenville Jones, Claire Simons (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, 4427-4434.

Malina Jasamai, Claire Simons, Jan Balzarini (2010) Synthesis of novel 6-azapyrimidine acyclic nucleoside analogues and antiviral evaluation. Nucleosides, Nucleotides & Nucleic Acids 29 (7), 535-541.

Michelle Finnegan, Ezra Linley, Stephen P. Denyer, Gerald McDonnell, Claire Simons, Jean-Yves Maillard (2010) The mode of action of hydrogen peroxide and other oxidizing agents: differences in liquid and gas form. Journal of Antimicrobial Chemotherapy 65, 2108-2115.

Stephane Pautus, Ahmed S. Aboraia, Claire E. Bassett, Andrea Brancale, Michael P. Coogan and Claire Simons (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, 487-498.

Mohamed S. Gomaa, Jane L. Armstrong, Beatrice Bobillon, Gareth J. Veal, Andrea Brancale, Christopher P.F. Redfern and Claire Simons (2008). Novel azolyl-(phenylmethyl) aryl/heteroarylamines: Potent CYP26 inhibitors and enhancers of all-trans retinoic acid activity in neuroblastoma cells. Bioorganic & Medicinal Chemistry 16, 8301-8313.

 Malina Jasamai, Jan Balzarini, and Claire Simons (2008). 6-Azathymidine-4'-thionucleosides: synthesis and antiviral evaluation. Journal of Enzyme Inhibition and Medicinal Chemistry 23, 56-61.

Ahmed S. Aboraia, Mohamed S. Gomaa and Claire Simons (2008). Molecular modelling and synthesis of novel CYP26A1 inhibitors. Ejc Supplements 6, 106-106.

2007:

Mohamed S. Gomaa, Claire Simons and Andrea Brancale (2007) Homology model of 1α,25-dihydroxyvitamin D3 24-hydroxylase cytochrome P450 24A1 (CYP24A1): active site architecture and ligand binding. Journal of Steroid Biochemistry and Molecular Biology 104(1-2), pp. 53-60.

Peter McCaffery and Claire Simons (2007). Prospective teratology of retinoic acid metabolic blocking agents (RAMBAs) and loss of CYP26 activity. Current Pharmaceutical Design 13, 3020-3037.

Stephane Pautus, Michael .P. Coogan and Claire Simons (2007) Synthesis and CYP26A1 inhibitory activity of 1-[benzofuran-2-yl-(4-alkyl/aryl-phenyl)methyl]-1H-triazoles and aminobenzoxazole derivatives. Abst. Am. Chem. Soc., 233, Medi-136.

2006:

Gomaa, M. S., Yee, S. W., Milbourne, C. E., Barbera, M. C., Simons, C. & 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.

Pautus, S., Yee, S. W., Jayne, M., Coogan, M. P. & Simons, C. 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.

Saberi, M. R., Vinh, T. K., Yee, S. W., Griffiths, B. J. N., Evans, P. J. & Simons, C. 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.

Yee, S. W., Campbell, M. J. & Simons, C. 2006. Inhibition of Vitamin D-3 metabolism enhances VDR signalling in androgen-independent prostate cancer cells. Journal of Steroid Biochemistry and Molecular Biology 98(4-5), pp. 228-235.

2005:

Angotti, M., Hartmann, R. W., Kirby, A. J., Simons, C., Nicholls, P. J., Sewell, R. D. E. & Smith, H. J. 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.

Jasamai, M. & Simons, C. 2005. Synthesis of novel 6-azapyrimidine thionucleoside analogues. BPC Science Proceedings A047, pp. S-33.

Saberi, M. R., Shah, K. & 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.

Simons, C. 2005. Nucleoside and nucleotide therapeutics: Recent targets in medicinal chemistry. Current Topics in Medicinal Chemistry 5(13), pp. 1189-1190.

Simons, C. & Russell, A. D. 2005. Design of antibacterial, antifungal and antiviral agents. In: Smith, H.J. ed. Introduction to the Principles of Drug Design and Action. 4th ed. Florida, USA: CRC Press, Taylor & Francis Books, pp. 557-615.

Simons, C., Wu, Q. P. & Htar, T. T. 2005. Recent advances in antiviral nucleoside and nucleotide therapeutics. Current Topics in Medicinal Chemistry 5(13), pp. 1191-1203.

Yee, S. W., Jarno, L., Gomaa, M. S., Elford, C., Ooi, L. L., Coogan, M. P., McClelland, R., Nicholson, R. I., Evans, B. A. J., Brancale, A. & Simons, C. 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.

Yee, S. W., Jarno, L., Simons, C., Brancale, A. & Nicholson, R. L. 2005. Synthesis and evaluation of retinoic acid metabolism blocking agents (RAMBAS) as indirect differentiating agents for cancer therapeutics. Abstracts of Papers of the American Chemical Society 229, pp. U161-U161.

Yee, S. W., Shah, B. & Simons, C. 2005. Synthesis and antimycobacterial activity of 7-O-substituted-4-methyl-2H-2-chromenone derivatives vs Mycobacterium tuberculosis. Journal of Enzyme Inhibition and Medicinal Chemistry 20(2), pp. 109-113.

2004:

Abulrob, A. N., Suller, M. T. E., Gumbleton, M., Simons, C. & Russell, A. D. 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., De Clercq, E., Balzarini, J. & Simons, C. 2004. Novel imidazo[1,2-c]pyrimidine base-modified nucleosides: synthesis and antiviral evaluation. Bioorganic & Medicinal Chemistry 12(15), pp. 4245-4252.

Kifli, N., Htar, T. T., De Clercq, E., Balzarini, J. & Simons, C. 2004. Novel bicyclic sugar modified nucleosides: synthesis, conformational analysis and antiviral evaluation. Bioorganic & Medicinal Chemistry 12(12), pp. 3247-3257.

Maslen, H. L., Hughes, D., Hursthouse, M., De Clercq, E., Balzarini, J. & Simons, C. 2004. 6-Azapyrimidine-2 '-deoxy-4 '-thionucleosides: Antiviral agents against TK+ and TK- HSV and VZV strains. Journal of Medicinal Chemistry 47(22), pp. 5482-5491.

Smith, H. J. & Simons, C. eds. 2004. Enzymes and Their Inhibitors: Drug Development. Boca Raton, Florida: CRC Press, Taylor & Francis Books.

Smith, H. J. & Simons, C. 2004. Development of enzyme inhibitors as drugs. In: Smith, H.J. & Simons, C. eds. Enzymes and Their Inhibitors: Drug Development.  Florida, USA: CRC Press, Taylor & Francis Books, pp. 171-300.

Wu, Q. P. & Simons, C. 2004. Synthetic methodologies for C-nucleosides. Synthesis-Stuttgart (10), pp. 1533-1553.

Yee, S. W. & 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(Suppl), p. 159.

Yee, S. W. & 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.

2003:

Bueno, G. J., Klimkait, T., Gilbert, I. H. & Simons, C. 2003. Solid-phase synthesis of diamine and polyamine amino acid derivatives as HIV-1 Tat-TAR binding inhibitors. Bioorganic & Medicinal Chemistry 11(1), pp. 87-94.

Greer, V. P., Mason, P., Kirby, A. J., Smith, H. J., Nicholls, P. J. & Simons, C. 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., Le Lain, R., Maharlouie, F., Mason, P., Nicholls, P. J., Smith, H. J. & Simons, C. 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.

Mason, P., Greer, V. P., Kirby, A. J., Simons, C., Nicholls, P. J. & Smith, H. J. 2003. Some aryl substituted 2-(4-nitrophenyl)-4-oxo-4-phenylbutanoates and 3-(4-nitrophenyl)-1-phenyl-1,4-butanediols and related compounds as inhibitors of rat liver microsomal retinoic acid metabolising enzymes. Journal of Enzyme Inhibition and Medicinal Chemistry 18(6), pp. 511-528.

2002:

Kirby, A. J., Lelain, R., Mason, P., Maharlouie, F., Nicholls, P. J., Smith, H. J. & Simons, C. 2002. Some 3-(4-aminophenyl)pyrrolidine-2,5-diones as all-trans-retinoic acid metabolising enzyme inhibitors (RAMBAs). Journal of Enzyme Inhibition and Medicinal Chemistry 17(5), pp. 321-327.

Le Lain, R., Barrell, K. J., Saeed, G. S., Nicholls, P. J., Simons, C., Kirby, A. & Smith, H. J. 2002. Some coumarins and triphenylethene derivatives as inhibitors of human testes microsomal 17 beta-hydroxysteroid dehydrogenase (17 beta-HSD type 3): Further studies with tamoxifen on the rat testes microsomal enzyme. Journal of Enzyme Inhibition and Medicinal Chemistry 17(2), pp. 93-100.

Smith, H. J. & Simons, C. eds. 2002. Proteinase and Peptidase Inhibition: Recent Potential Targets for Drug Development. London and New York: Taylor & Francis.

2001:

Huntley, C. M., Cotterill, A. S., Maillard, J. Y., Balzarini, J. & Simons, C. 2001. Synthesis and biological evaluation of pyridin-2-one nucleosides. Nucleosides Nucleotides & Nucleic Acids 20(4-7), pp. 731-733.

Kifli, N. & Simons, C. 2001. Synthesis of novel conformationally restrained nucleosides. Antiviral Research (49), p. A22.

Le Lain, R. et al. 2001. Some coumarin and triphenylethene derivatives as inhibitors of human testes microsomal 17 beta-hydroxysteroid dehydrogenase (17 beta-HSD): lead anti-prostatic cancer agents. BPC Science Proceedings, p. A222.

Molina, J., Maslen, H. L. & Simons, C. 2001. Methyl 5-O-benzoyl-2,3-oxazole-D-ribofuranoside: A useful intermediate for the synthesis of conformationally restrained nucleosides. Nucleosides Nucleotides & Nucleic Acids 20(4-7), pp. 981-983.

Saberi, M. R. et al. 2001. 1-[(Benzofuran-2-yl)phenylmethyl] pyridines as inhibitors of P450 aromatase. BPC Science Proceedings, p. A224.

Simons, C. 2001. Nucleoside Mimetics: Their Chemistry and Biological Properties. Gordon and Breach Science Publishers, p. 191.

Smith, H. J., Nicholls, P. J., Simons, C. & Le Lain, R. 2001. Inhibitors of steroidogenesis as agents for the treatment of hormone-dependent cancers. Expert Opinion on Therapeutic Patents 11(5), pp. 789-824.

Vinh, T. K., Nicholls, P. J., Kirby, A. J. & Simons, C. 2001. Evaluation of 7-hydroxy-flavones as inhibitors of oestrone and oestradiol biosynthesis. Journal of Enzyme Inhibition 16(5), pp. 417-424.

Vinh, T. K., Yee, S. W., Kirby, A. J., Nicholls, P. J. & Simons, C. 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. 2001. Substituted coumarins as inhibitors of type 3 17 beta-hydroxysteroid dehydrogenase. BPC Science Proceedings, p. A223.