Application of computational and theoretical tools for understanding
processes of biological interest, principally at the molecular level.
- Hybrid QM/MM/MD potentials for studying chemical reactions
in solution and in enzymes and exploring transition states
involved in chemical processes.
- Exploring drug -recptor interactions and binding modes
- Designing of potential drug candidates
7. Rajshekhar Karpoormath, Yasien Sayed, Patrick Govender, Glenn E. M. Maguire, Hendrik G. Kruger, Thavendran Govender and Mahmoud E S Soliman. (2011), Pentacycloundecane derived hydroxyl acid peptides: A new class of irreversible non-scissile bridged ether type isoster as potential HIV-1 wild type C-SA protease inhibitors. Journal of Bioorganic Chemistry, in press
6. Maya M. Makatini, Katja Petzold, Shimoga N. Sriharsha, Mahmoud E. S. Soliman, Bahareh Honarparvar, Per I. Arvidsson, Yasien Sayed, Patrick Govender, Glenn E. M. Maguire, Hendrik G. Kruger, and Thavendran Govendera. Synthesis and Structural Studies of Pentacycloundecane-based HIV-1 PR Inhibitors: A Hybrid 2D-NMR and Docking/QM/MM/MD Approach. European Journal of Medicinal Chemistry, in press.
5. Makatini, M. M.; Petzold, K.; Shriharsha, S. N.; Soliman, M. E. S.; Honarparvar, B.; Sayed, Y.; Govender, P.; Maguire, G. E. M.; Kruger, H. G.; Govender, T. (2011), Pentacycloundecane-based inhibitors of wild type C-South African HIV-protease, Bioorg. Med. Chem. Lett. DOI 10.1016/j.bmcl.2011.02.105
4. Mousavinezhad, E.S.; Honarparvar, B. and Soliman, M. E. S. (2011), Theoretical study on molecular and electronic properties of the salicylic acid derivatives as anti-inflammatory drugs, Journal of Structural Chemistry, in press.
3. Soliman, M. E. S., Ruggiero, G. D., Ruiz Pernía, J. J., Greig, I. R., and Williams, I. H. (2009), Computational mutagenesis reveals the role of active-site tyrosine in stabilising a boat conformation for the substrate: QM/MM molecular dynamics studies of wild-type and mutant xylanases. Org. Biomol. Chem., 7, 460-468.
2. Soliman, M. E. S., Ruiz Pernía, J. J., Greig, I. R., and Williams, I. H. (2009), Mechanism of glycoside hydrolysis: A comparative QM/MM molecular dynamics analysis for wild type and Y69F mutant retaining xylanases. Org. Biomol. Chem., 7, 5236-44.
1. Mahmoud E. Soliman Hanan Adbel-Fattah, Siad A. El-Feky and Zakaria K. Abd El-Samii. (2004) Synthesis and anti-inflammatory activity of some novel theinopyrimidine derivatives, Zagazig J. Pharm. Sci, 13, 2, 6-15.