|Metal complexes in cancer therapy–an update from drug design perspective|
U Ndagi, N Mhlongo, ME Soliman
Drug design, development and therapy 11, 599, 2017
|Integrated approach to structure-based enzymatic drug design: molecular modeling, spectroscopy, and experimental bioactivity|
B Honarparvar, T Govender, GEM Maguire, MES Soliman, HG Kruger
Chemical reviews 114 (1), 493-537, 2014
|Theory and applications of covalent docking in drug discovery: merits and pitfalls|
HM Kumalo, S Bhakat, MES Soliman
Molecules 20 (2), 1984-2000, 2015
|Recent advancements in the development of anti-tuberculosis drugs|
S Chetty, M Ramesh, A Singh-Pillay, MES Soliman
Bioorganic & medicinal chemistry letters 27 (3), 370-386, 2017
|An integrated molecular dynamics, principal component analysis and residue interaction network approach reveals the impact of M184V mutation on HIV reverse transcriptase …|
S Bhakat, AJM Martin, MES Soliman
Molecular BioSystems 10 (8), 2215-2228, 2014
|Zika virus NS5 protein potential inhibitors: an enhanced in silico approach in drug discovery|
P Ramharack, MES Soliman
Journal of Biomolecular Structure and Dynamics 36 (5), 1118-1133, 2018
|Exploration of chlorinated thienyl chalcones: A new class of monoamine oxidase-B inhibitors|
B Mathew, A Haridas, G Uçar, I Baysal, AA Adeniyi, MES Soliman, M Joy, ...
International journal of biological macromolecules 91, 680-695, 2016
|Comparison of the molecular dynamics and calculated binding free energies for nine FDA‐approved HIV‐1 PR drugs against subtype B and C‐SA HIV PR|
SM Ahmed, HG Kruger, T Govender, GEM Maguire, Y Sayed, ...
Chemical biology & drug design 81 (2), 208-218, 2013
|Pentacycloundecane-based inhibitors of wild-type C-South African HIV-protease|
MM Makatini, K Petzold, SN Sriharsha, MES Soliman, B Honarparvar, ...
Bioorganic & medicinal chemistry letters 21 (8), 2274-2277, 2011
|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 …|
MES Soliman, GD Ruggiero, JJR Pernía, IR Greig, IH Williams
Organic & biomolecular chemistry 7 (3), 460-468, 2009
|Synthesis and structural studies of pentacycloundecane-based HIV-1 PR inhibitors: A hybrid 2D NMR and docking/QM/MM/MD approach|
MM Makatini, K Petzold, SN Sriharsha, N Ndlovu, MES Soliman, ...
European journal of medicinal chemistry 46 (9), 3976-3985, 2011
|A perspective on targeting non-structural proteins to combat neglected tropical diseases: Dengue, West Nile and Chikungunya viruses|
S Bhakat, W Karubiu, V Jayaprakash, MES Soliman
European journal of medicinal chemistry 87, 677-702, 2014
|Structural insights into the South African HIV-1 subtype C protease: impact of hinge region dynamics and flap flexibility in drug resistance|
P Naicker, I Achilonu, S Fanucchi, M Fernandes, MAA Ibrahim, HW Dirr, ...
Journal of Biomolecular Structure and Dynamics 31 (12), 1370-1380, 2013
|Co-encapsulation of multi-lipids and polymers enhances the performance of vancomycin in lipid–polymer hybrid nanoparticles: In vitro and in silico studies|
N Seedat, RS Kalhapure, C Mocktar, S Vepuri, M Jadhav, M Soliman, ...
Materials Science and Engineering: C 61, 616-630, 2016
|Ultra-small lipid-dendrimer hybrid nanoparticles as a promising strategy for antibiotic delivery: in vitro and in silico studies|
SJ Sonawane, RS Kalhapure, S Rambharose, C Mocktar, SB Vepuri, ...
International Journal of Pharmaceutics 504 (1-2), 1-10, 2016
|Monoamine oxidase inhibitory activity of 2-aryl-4H-chromen-4-ones|
VN Badavath, S Ciftci-Yabanoglu, S Bhakat, AK Timiri, BN Sinha, G Ucar, ...
Bioorganic chemistry 58, 72-80, 2015
|Pentacycloundecane derived hydroxy acid peptides: a new class of irreversible non-scissile ether bridged type isoster as potential HIV-1 wild type C-SA protease inhibitors|
R Karpoormath, Y Sayed, P Govender, T Govender, HG Kruger, ...
Bioorganic chemistry 40, 19-29, 2012
|The impact of Thr91 mutation on c-Src resistance to UM-164: molecular dynamics study revealed a new opportunity for drug design|
U Ndagi, NN Mhlongo, ME Soliman
Molecular Biosystems 13 (6), 1157-1171, 2017
|Pharmacophore-based 3D-QSAR analysis of thienyl chalcones as a new class of human MAO-B inhibitors: investigation of combined quantum chemical and molecular dynamics approach|
B Mathew, AA Adeniyi, S Dev, M Joy, G Ucar, GE Mathew, A Singh-Pillay, ...
The Journal of Physical Chemistry B 121 (6), 1186-1203, 2017
|Mechanism of glycoside hydrolysis: A comparative QM/MM molecular dynamics analysis for wild type and Y69F mutant retaining xylanases|
MES Soliman, JJR Pernía, IR Greig, IH Williams
Organic & Biomolecular Chemistry 7 (24), 5236-5244, 2009