| Theory and applications of covalent docking in drug discovery: merits and pitfalls HM Kumalo, S Bhakat, MES Soliman Molecules 20 (2), 1984-2000, 2015 | 169 | 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 | 83 | 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 | 48 | 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 | 40 | 2018 |
| 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 | 40 | 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 | 38 | 2021 |
| 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 | 37 | 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 | 34 | 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 |
| 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, 2020 | 29 | 2020 |
| 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 | 26 | 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 | 26 | 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 | 25 | 2019 |
| 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 | 24 | 2020 |
| 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 | 24 | 2015 |
| 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 |
| 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 | 23 | 2019 |
| 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 | 17 | 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 | 17 | 2020 |
| 1,4,7-Triazacyclononane Restores the Activity of β-Lactam Antibiotics against Metallo-β-Lactamase-Producing Enterobacteriaceae: Exploration of Potential Metallo … AM Somboro, DG Amoako, J Osei Sekyere, HM Kumalo, R Khan, ... Applied and environmental microbiology 85 (3), e02077-18, 2019 | 17 | 2019 |
