Oduselu, G. O and Ajani, Olayinka O. and Ajamma, Yvonne U and Brors, B. and Adebiyi, Ezekiel (2019) Homology Modelling and Molecular Docking Studies of Selected Substituted Benzo[d]imidazol-1-yl)methyl) benzimidamide Scaffolds on Plasmodium falciparum Adenylosuccinate Lyase Receptor. Bioinformatics and Biology Insights, 13. pp. 1-10.
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Abstract
Plasmodium falciparum adenylosuccinate lyase (PfADSL) is an important enzyme in purine metabolism. Although several benzimidazole derivatives have been commercially developed into drugs, the template design as inhibitor against PfADSL has not been fully explored. This study aims to model the 3-dimensional (3D) structure of PfADSL, design and predict in silico absorption, distribution, metabolism, excretion and toxicity (ADMET) of 8 substituted benzo[d]imidazol-1-yl)methyl)benzimidamide compounds as well as predict the potential interaction modes and binding affinities of the designed ligands with the modelled PfADSL. PfADSL 3D structure was modelled using SWISS-MODEL, whereas the compounds were designed using ChemDraw Professional. ADMET predictions were done using OSIRIS Property Explorer and Swiss ADME, whereas molecular docking was done with AutoDock Tools. All designed compounds exhibited good in silico ADMET properties, hence can be considered safe for drug development. Binding energies ranged from −6.85 to −8.75 kcal/mol. Thus, they could be further synthesised and developed into active commercial antimalarial drugs.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | ADMET prediction, malaria, benzimidazole, antimalarial activity, molecular docking, drug target, benzimidamide, in silico |
| Subjects: | Q Science > Q Science (General) Q Science > QD Chemistry |
| Divisions: | Faculty of Engineering, Science and Mathematics > School of Chemistry |
| Depositing User: | Mrs Hannah Akinwumi |
| Date Deposited: | 23 Nov 2020 10:39 |
| Last Modified: | 23 Nov 2020 10:39 |
| URI: | http://eprints.covenantuniversity.edu.ng/id/eprint/13748 |
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