| Crystal, spectroscopic and quantum mechanics studies of Schiff bases derived from 4-nitrocinnamaldehyde FE Ani, CU Ibeji, NL Obasi, MT Kelani, K Ukogu, GF Tolufashe, ... Scientific reports 11 (1), 8151, 2021 | 34 | 2021 |
| Solvent-free synthesis of nitrobenzyl Schiff bases: Characterization, antibacterial studies, density functional theory and molecular docking studies TL Yusuf, SD Oladipo, SA Olagboye, SJ Zamisa, GF Tolufashe Journal of Molecular Structure 1222, 128857, 2020 | 30 | 2020 |
| Synthesis and structures of divalent Co, Ni, Zn and Cd complexes of mixed dichalcogen and dipnictogen ligands with corrosion inhibition properties: experimental and … TL Yusuf, TW Quadri, GF Tolufashe, LO Olasunkanmi, EE Ebenso, ... RSC advances 10 (69), 41967-41982, 2020 | 28 | 2020 |
| Molecular docking and dynamic simulations of some medicinal plants compounds against SARS-CoV-2: an in silico study IA Adejoro, DD Babatunde, GF Tolufashe Journal of Taibah University for Science 14 (1), 1563-1570, 2020 | 26 | 2020 |
| Ag (I) symmetrical N, N′-diarylformamidine dithiocarbamate PPh3 complexes: Synthesis, structural characterization, quantum chemical calculations and in vitro biological studies SD Oladipo, GF Tolufashe, C Mocktar, B Omondi Inorganica Chimica Acta 520, 120316, 2021 | 23 | 2021 |
| Biological activity of selected compounds from Annona muricata seed as antibreast cancer agents: theoretical study AK Oyebamiji, GF Tolufashe, OM Oyawoye, TA Oyedepo, B Semire Journal of Chemistry 2020, 1-10, 2020 | 23 | 2020 |
| The catalytic role of water in the binding site of l, d-transpeptidase 2 within acylation mechanism: a QM/MM (ONIOM) modelling CU Ibeji, GF Tolufashe, T Ntombela, T Govender, GEM Maguire, ... Tuberculosis 113, 222-230, 2018 | 18 | 2018 |
| Identification of potent L,D-transpeptidase 5 inhibitors for Mycobacterium tuberculosis as potential anti-TB leads: virtual screening and molecular dynamics … VT Sabe, GF Tolufashe, CU Ibeji, SB Maseko, T Govender, GEM Maguire, ... Journal of Molecular Modeling 25, 1-16, 2019 | 15 | 2019 |
| The Driving Force for the Acylation of β-Lactam Antibiotics by L,D-Transpeptidase 2: Quantum Mechanics/Molecular Mechanics (QM/MM) Study BH Collins U. Ibeji, Monsurat M. Lawal, Gideon F. Tolufashe, Thavendran ... ChemPhysChem 20, 1-10, 2019 | 15* | 2019 |
| Unraveling the concerted catalytic mechanism of the human immunodeficiency virus type 1 (HIV-1) protease: a hybrid QM/MM study MM Lawal, ZK Sanusi, T Govender, GF Tolufashe, GEM Maguire, ... Structural Chemistry 30, 409-417, 2019 | 14 | 2019 |
| Structure and function of L, D-and D, D-transpeptidase family enzymes from Mycobacterium tuberculosis GF Tolufashe, VT Sabe, CU Ibeji, T Ntombela, T Govender, GEM Maguire, ... Current medicinal chemistry 27 (19), 3250-3267, 2020 | 13 | 2020 |
| Density functional theory study of gold (III)-dithiocarbamate complexes with characteristic anticancer potentials MM Lawal, IA Lawal, MJ Klink, GF Tolufashe, U Ndagi, HM Kumalo Journal of inorganic biochemistry 206, 111044, 2020 | 13 | 2020 |
| Inhibition mechanism of L, D-transpeptidase 5 in presence of the β-lactams using ONIOM method GF Tolufashe, VT Sabe, CU Ibeji, MM Lawal, T Govender, GEM Maguire, ... Journal of Molecular Graphics and Modelling 87, 204-210, 2019 | 12 | 2019 |
| SuPepMem: A database of innate immune system peptides and their cell membrane interactions F Suarez-Leston, M Calvelo, GF Tolufashe, A Muñoz, U Veleiro, C Porto, ... Computational and Structural Biotechnology Journal 20, 874-881, 2022 | 11 | 2022 |
| Inhibition study on anti-type 3 of 3α-hydroxysteroid dehydrogenase activity against 1, 2, 3-triazolo [4, 5-D] pyrimidine derivatives: Molecular modelling approach AK Oyebamiji, GF Tolufashe, B Semire Scientific African 8, e00444, 2020 | 11 | 2020 |
| Synthesis, crystal structure with free radical scavenging activity and theoretical studies of Schiff bases derived from 1-naphthylamine, 2, 6-diisopropylaniline, and … SD Oladipo, TL Yusuf, SJ Zamisa, GF Tolufashe, KA Olofinsan, ... European Journal of Chemistry 12 (2), 204-215, 2021 | 9 | 2021 |
| Inhibition of Mycobacterium tuberculosis L,D‐Transpeptidase 5 by Carbapenems: MD and QM/MM Mechanistic Studies GF Tolufashe, AK Halder, CU Ibeji, MM Lawal, T Ntombela, T Govender, ... ChemistrySelect 3 (48), 13603-13612, 2018 | 8 | 2018 |
| Exploring the bioactivity of pentacyclic triterpenoids as potential antimycobacterial nutraceutics: Insights through comparative biomolecular modelling GF Tolufashe, MM Lawal, KK Govender, FO Shode, T Singh Journal of Molecular Graphics and Modelling 105, 107900, 2021 | 6 | 2021 |
| Investigating the biological actions of some Schiff bases using density functional theory study TL Yusuf, EO Akintemi, S Olagboye, GF Tolufashe Physical Sciences Reviews 8 (4), 535-547, 2023 | 5 | 2023 |
| Mechanistic insight on the inhibition of D, D-carboxypeptidase from Mycobacterium tuberculosis by β-lactam antibiotics: an ONIOM acylation study T Ntombela, A Seupersad, S Maseko, CU Ibeji, G Tolufashe, ... Journal of Biomolecular Structure and Dynamics 40 (17), 7645-7655, 2022 | 4 | 2022 |
Gert (HG) KrugerResearch Professor, Catalysis and Peptide Research Unit, UKZNVerified email at ukzn.ac.za
