| Theory and applications of covalent docking in drug discovery: merits and pitfalls HM Kumalo, S Bhakat, MES Soliman Molecules 20 (2), 1984-2000, 2015 | 175 | 2015 |
| Design of new Schiff-Base Copper (II) complexes: Synthesis, crystal structures, DFT study, and binding potency toward cytochrome P450 3A4 TL Yusuf, SD Oladipo, S Zamisa, HM Kumalo, IA Lawal, MM Lawal, ... ACS omega 6 (21), 13704-13718, 2021 | 98 | 2021 |
| Per-residue energy footprints-based pharmacophore modeling as an enhanced in silico approach in drug discovery: a case study on the identification of novel β-secretase1 (BACE1 … HM Kumalo, ME Soliman Cellular and Molecular Bioengineering 9, 175-189, 2016 | 50 | 2016 |
| Conjugates and nano-delivery of antimicrobial peptides for enhancing therapeutic activity M Faya, RS Kalhapure, HM Kumalo, AY Waddad, C Omolo, T Govender Journal of Drug Delivery Science and Technology 44, 153-171, 2018 | 44 | 2018 |
| Drug Discovery for Mycobacterium tuberculosis Using Structure-Based Computer-Aided Drug Design Approach MA Ejalonibu, SA Ogundare, AA Elrashedy, MA Ejalonibu, MM Lawal, ... International Journal of Molecular Sciences 22 (24), 13259, 2021 | 42 | 2021 |
| Prevalence and Antimicrobial Resistance of Escherichia coli Isolated from Various Meat Types in the Tamale Metropolis of Ghana F Adzitey, P Assoah-Peprah, GA Teye, AM Somboro, HM Kumalo, ... International journal of food science 2020 (1), 8877196, 2020 | 38 | 2020 |
| One-pot microwave assisted synthesis and structural elucidation of novel ethyl 3-substituted-7-methylindolizine-1-carboxylates with larvicidal activity against Anopheles arabiensis S Chandrashekharappa, KN Venugopala, SK Nayak, RM Gleiser, ... Journal of Molecular Structure 1156, 377-384, 2018 | 38 | 2018 |
| Investigation of flap flexibility of β-secretase using molecular dynamic simulations HM Kumalo, S Bhakat, ME Soliman Journal of Biomolecular Structure and Dynamics 34 (5), 1008-1019, 2016 | 38 | 2016 |
| In Vitro Antibacterial Activity of Teixobactin Derivatives on Clinically Relevant Bacterial Isolates EJ Ramchuran, AM Somboro, SAH Abdel Monaim, DG Amoako, ... Frontiers in Microbiology 9, 1535, 2018 | 35 | 2018 |
| A comparative molecular dynamics study on BACE1 and BACE2 flap flexibility HM Kumalo, ME Soliman Journal of Receptors and Signal Transduction 36 (5), 505-514, 2016 | 31 | 2016 |
| In silico design and synthesis of tetrahydropyrimidinones and tetrahydropyrimidinethiones as potential thymidylate kinase inhibitors exerting anti-TB activity against … KN Venugopala, C Tratrat, M Pillay, S Chandrashekharappa, ... Drug Design, Development and Therapy, 1027-1039, 2020 | 28 | 2020 |
| Drug repurposing: Fusidic acid as a potential inhibitor of M. tuberculosis FtsZ polymerization–Insight from DFT calculations, molecular docking and molecular dynamics simulations OI Akinpelu, MM Lawal, HM Kumalo, NN Mhlongo Tuberculosis 121, 101920, 2020 | 28 | 2020 |
| Mechanistic insights into oxidative stress and apoptosis mediated by tannic acid in human liver hepatocellular carcinoma cells P Mhlanga, PO Perumal, AM Somboro, DG Amoako, HM Khumalo, ... International journal of molecular sciences 20 (24), 6145, 2019 | 27 | 2019 |
| Synthesis, antibacterial activity and docking studies of substituted quinolone thiosemicarbazones H Govender, C Mocktar, HM Kumalo, NA Koorbanally Phosphorus, Sulfur, and Silicon and the Related Elements 194 (11), 1074-1081, 2019 | 26 | 2019 |
| Cytoproliferative and anti-oxidant effects induced by tannic acid in human embryonic kidney (Hek-293) cells PO Perumal, P Mhlanga, AM Somboro, DG Amoako, HM Khumalo, ... Biomolecules 9 (12), 767, 2019 | 24 | 2019 |
| Influenza viruses: harnessing the crucial role of the M2 ion-channel and neuraminidase toward inhibitor design SE Mtambo, DG Amoako, AM Somboro, C Agoni, MM Lawal, NS Gumede, ... Molecules 26 (4), 880, 2021 | 23 | 2021 |
| Heat‐Shock Protein 90 (Hsp90) as Anticancer Target for Drug Discovery: An Ample Computational Perspective HM Kumalo, S Bhakat, ME Soliman Chemical biology & drug design 86 (5), 1131-1160, 2015 | 23 | 2015 |
| Heat Shock Protein 90 (HSP90) Inhibitors as Anticancer Medicines: A Review on the Computer‐Aided Drug Discovery Approaches over the Past Five Years AM Magwenyane, SC Ugbaja, DG Amoako, AM Somboro, RB Khan, ... Computational and mathematical methods in medicine 2022 (1), 2147763, 2022 | 20 | 2022 |
| Computational modelling of potent β-secretase (BACE1) inhibitors towards Alzheimer's disease treatment SC Ugbaja, ZK Sanusi, P Appiah-Kubi, MM Lawal, HM Kumalo Biophysical Chemistry 270, 106536, 2021 | 18 | 2021 |
| Dual targeting approach for Mycobacterium tuberculosis drug discovery: insights from DFT calculations and molecular dynamics simulations MA Ejalonibu, AA Elrashedy, MM Lawal, ME Soliman, SC Sosibo, ... Structural Chemistry 31, 557-571, 2020 | 18 | 2020 |
