Recent Publications
Comparative Structural and Functional Analysis of Plasmodium Type II Nicotinamide Adenine Dinucleotide: Quinone Oxidoreductase and its Human Homologue, Apoptosis-Inducing Factor, Mitochondrion-associated 1 (AIF-M1)
Journal: Current computer-aided drug design (inpress)
Contributors: Baye, B.C., Moses, V., Ugbaja, S.C. and Lobb, K.A.
Identification of Z/E Azobenzene Isomers with Putative Modulators of Cholesterol Biosynthesis Enzymes
Journal: Journal of Pharmaceutical Innovation, 21(4), p.407
Contributors: Tshaka, M., Mokgopa, K., Molefe, N. and Tshiwawa, T.
DOI: 10.1007/s12247-026-10637-4
Linker-driven modulation of cinnamoyl–chloroquinoline hybrids: Synthesis, UV irradiation effect, biological evaluation, and molecular modelling
Journal: Results in Chemistry, p.103273
Contributors: Nemudzivhadi, A.I., Moleele, S.S.M., Madala, N.E., Leoma, M.B., Tshiwawa, T., Taylor, D. and Bvumbi, M.V.
DOI: 10.1016/j.rechem.2026.103273
THEORETICAL AND EXPERIMENTAL ¹H-NMR SPECTROSCOPY FOR A SERIES OF Cbz-AMINO ACIDS, DISSOLVED IN DMSO, AT CONSTANT TEMPERATURE AND PRESSURE
Journal: Bulletin of the Chemical Society of Ethiopia, 40(3)
Contributors: Koohyar, F. and Lobb, K.
DOI: 10.4314/bcse.v40i3.1
Pyrazoline Derivatives: Synthesis, In Silico, Enzyme Kinetics Studies and Biological Activity against Cholinesterase, Lipoxygenase, and α‐Amylase
Journal: ChemistrySelect, 11(9), p.e04686
Contributors: Segodi, R.S., Agbo, E.N., Mofeli, L.B., Poopedi, K.W., Oderinlo, O.O. and Nxumalo, W.
DOI: 10.1016/j.rechem.2026.103273
Electrocatalytic potentials of biochars derived from Dioscorea bulbifera peel for hydrogen evolution reactions− experimental and tight binding quantum chemical study
Journal: Journal of Molecular Graphics and Modelling, 109358
Contributors: Unoka, E. C., Iyasele, J. U., Uwidia, I. E., Lobb, K., & Nnaji, N.
DOI: 10.1016/j.jmgm.2026.109358
Benchmarking the Base Randomization Algorithm as a Possible Tool for the Initial Step of Generating a Virtual RNA Aptamers Library
Journal: BioTech, 14(3), p.72
Contributors: Mokgopa, K.P., Oloniiju, S.D., Lobb, K.A. and Tshiwawa, T.
DOI: 10.3390/biotech14030072
Triazine–Salicylate–Aniline Hybrids as Potential Anticancer Agents: Virtual Molecular Hybridization, ADMET, Molecular Docking, Molecular Dynamics, MMGBSA and DFT Studies
Journal: Journal of Chemistry, 2025(1), p.9134300
Contributors: Mokgopa, K.P., Adeyinka, A.S. and Tshiluka, N.R.
DOI: 10.1155/joch/9134300
The Exploration of Hydromorphone Analogues as Potential Antimalarial Agents
Journal: Current Drug Therapy
Contributors: Novokoza Y, Lobb KA
DOI: 10.2174/0115748855346199250709204122
Ab-initio Molecular Dynamics and Density Functional Theory Study of Amodiaquine Analogues as Potential Inhibitors of β-haematin Crystallization
Journal: Current Medicinal Chemistry, 32(37), pp.8466-8478
Contributors: Mekoung, P.M.A., Lobb, K.A. and Mbouombouo, I.N.
DOI: 10.2174/0109298673346612250320080402
Synthesis, 13C NMR and electrospray HRMS fragmentation studies and antioxidant potential of unsymmetrical, monochlorinated imido derivatives
Journal: Journal of Molecular Structure, 1332, 141536
Contributors: Chithambo B, Matsunami K, Nakajima R, Marwarwa SZ, Kumamoto T, Tshiwawa T, Krause RW, Kaye PT
DOI: 10.1016/j.molstruc.2025.141536
Molecular docking and network pharmacology highlight salvianolic acids as potential inhibitors and therapeutic agents for COVID-19 treatment
Journal: Phytochemistry Letters, 68, p.102991
Contributors: Msobo, A., Mashabela, M.D., Koorsen, G., Tsotetsi, T.N., Piater, L.A., Madala, N.E., Tshiwawa, T. and Mhlongo, M.I.
DOI: 10.1016/j.phytol.2025.102991
A Computational Study of New Glitazones‐Sulphonylureas Hybrids as Potential Antidiabetic Agents
Journal: ChemistrySelect, 10(3), p.e202404445
Contributors: Mokgopa, K.P., Adeyinka, A.S., Mnyakeni‐Moleele, S.S. and Tshiluka, N.R.
DOI: 10.1002/slct.202404445
Malaria parasite cysteine and aspartic proteases as key drug targets for antimalarial therapy
Journal: Journal of Molecular Modeling, 31(3), p.78
Contributors: Adeoye, A.O. and Lobb, K.A.
DOI: 10.1007/s00894-025-06303-0
Dioscorea bulbifera seed peel chars as electrocatalysts for hydrogen evolution reactions—experimental and theoretical investigations
Journal: Journal of Molecular Modeling, 31(3), p.97
Contributors: Unoka, E.C., Iyasele, J.U., Uwidia, I.E., Nnaji, P.C., Lobb, K. and Nnaji, N.
DOI: 10.1007/s00894-025-06312-z
Biomass of Anthonotha macrophylla leaf extract as a mild steel acid corrosion inhibitor: experimental and theoretical study
Journal: Next Materials, 7, p.100344
Contributors: Iloamaeke, I.M., Ezenwa, S., Olasunkanmi, L., Lobb, K. and Nnaji, N.
DOI: 10.1016/j.nxmate.2024.100344
Unraveling the crystal structure, stability and drug likeness of 1, 3, 4-oxadiazole derivatives against Myelofibrosis: a combined experimental and computational investigation
Journal: Journal of Biomolecular Structure and Dynamics 43, no. 15 (2025): 8079-8093
Contributors: Tumakuru Nagarajappa, Lohith, Santhosh Chikkappaiahnayaka, Mofeli Benedict Leoma, Bienfait Kabuyaya Isamura, Karthik Venkatesh, Krishna Ravi Singh, Kishorkumar Sindogi, Sridhar Mandayam Anandalwar, and Maralinganadoddi P. Sadashiva
DOI: 10.1080/07391102.2024.2330013
T_SELEX program: Theoretical SELEX tool for Rational Design and Selection of RNA Aptamers Targeting Macromolecules
Journal: Preprint (2024-09-06)
Contributors: Kabelo Phuti Mokgopa, Kevin Alan Lobb, Tendamdzimu Tshiwawa
DOI: 10.21203/rs.3.rs-5038044/v1
A Computational Study of Green Tea Extracts and their Derivatives as Potential Inhibitors for Squalene Monooxygenase
Journal: Medicinal Chemistry (2024-08)
Contributors: Kabelo Phuti Mokgopa, Kevin A. Lobb, Tendamudzimu Tshiwawa
DOI: 10.2174/0115734064280290240211170037
In Silico Substrate-Binding Profiling for SARS-CoV-2 Main Protease (Mpro) Using Hexapeptide Substrates
Journal: Viruses (2023-06-29)
Contributors: Sophakama Zabo, Kevin Alan Lobb
DOI: 10.3390/v15071480
Inclusion complexation and liposomal encapsulation of an isoniazid hydrazone derivative in cyclodextrin for pH-dependent controlled release
Journal: Journal of Drug Delivery Science and Technology (2023-03)
Contributors: Justin Bazibuhe Safari, Lamine Bizizi Mona, Bafokeng Thabelo Sekaleli, Bénite Kaza-Nsili Avudi, Bienfait Kabuyaya Isamura, Grady Kathondo Mukubwa, Sodeeq Aderotimi Salami, Jérémie Kindenge Mbinze, Kevin Alan Lobb, Rui Werner Maçedo Krause et al.
DOI: 10.1016/j.jddst.2023.104302
Synthesis and conformational studies of 5-bromo-1-[(N-substituted-carbamoyl)methyl]-7-azabenzimidazoles
Journal: Journal of Molecular Structure (2022-12)
Contributors: Kola A. Oluwafemi, Rosalyn Klein, Kevin A. Lobb, Tendamudzimu Tshiwawa, Michelle Isaacs, Heinrich C. Hoppe, Perry T. Kaye
DOI: 10.1016/j.molstruc.2022.133811
Synthesis, stereochemistry and in vitro STD NMR and in silico HIV-1 PR enzyme-binding potential of MBH-derived inhibitors
Journal: Journal of Molecular Structure (2022-11)
Contributors: Matshawandile Tukulula, Idris A. Olasupo, Grace C. Mugumbate, Kevin A. Lobb, Rosalyn Klein, Yasien Sayed, Tendamudzimu Tshiwawa, Perry T. Kaye
DOI: 10.1016/j.molstruc.2022.133716
Insights into the Dynamics and Binding of Two Polyprotein Substrate Cleavage Points in the Context of the SARS-CoV-2 Main and Papain-like Proteases
Journal: Molecules (2022-11-26)
Contributors: Zainab Kemi Sanusi, Kevin Alan Lobb
DOI: 10.3390/molecules27238251
Regioselectivity, chemical bonding and physical nature of the interaction between imidazole and XAHs (X=H, F, Cl, Br, CH3, and A=S, Se, Te)
Journal: Molecular Physics (2022-04-03)
Contributors: Bienfait Kabuyaya Isamura, Kevin Alan Lobb, Jules Tshishimbi Muya
DOI: 10.1080/00268976.2022.2026511
New Insights into the (A)Synchronicity of Diels–Alder Reactions: A Theoretical Study Based on the Reaction Force Analysis and Atomic Resolution of Energy Derivatives
Journal: Molecules (2022-02-25)
Contributors: Bienfait Kabuyaya Isamura, Kevin Alan Lobb
DOI: 10.3390/molecules27051546
13-amino derivatives of dehydrocostus lactone display greatly enhanced selective toxicity against breast cancer cells and improved binding energies to protein kinases in silico
Journal: PLOS ONE (2022-08)
Contributors: Douglas Kemboi, Moses K. Langat, Xavier Siwe-Noundou, Tendamudzimu Tshiwawa, Rui W. M. Krause, Candace Davison, Christie Jane Smit, Jo-Anne de la Mare, Vuyelwa Jacqueline Tembu, Afzal Basha Shaik
DOI: 10.1371/journal.pone.0271389
Convergent synthesis and biological evaluation of 3-[2-(benzylidenehydrazinyl)thiazol-4-yl]-4-hydroxycoumarins
Journal: Arkivoc (2022-05-01)
Contributors: Meloddy H. Manyeruke, Tendamudzimu Tshiwawa, Heinrich C.Hoppe, Michelle Isaacs, Ronnett Seldon, Digby F. Warner, Rui W.M. Krause, Perry T. Kaye
DOI: 10.24820/ark.5550190.p011.725