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Repurposing benzimidazole and benzothiazole derivatives as potential inhibitors of SARS-CoV-2: DFT, QSAR, molecular docking, molecular dynamics simulation, and in-silico pharmacokinetic and toxicity studies.
- Source :
-
Journal of King Saud University. Science [J King Saud Univ Sci] 2021 Dec; Vol. 33 (8), pp. 101637. Date of Electronic Publication: 2021 Oct 07. - Publication Year :
- 2021
-
Abstract
- Density Functional Theory (DFT) and Quantitative Structure-Activity Relationship (QSAR) studies were performed on four benzimidazoles (compounds 1-4) and two benzothiazoles (compounds 5 and 6), previously synthesized by our group. The compounds were also investigated for their binding affinity and interactions with the SARS-CoV-2 M <superscript>pro</superscript> (PDB ID: 6LU7) and the human angiotensin-converting enzyme 2 (ACE2) receptor (PDB ID: 6 M18) using a molecular docking approach. Compounds 1, 2, and 3 were found to bind with equal affinity to both targets. Compound 1 showed the highest predictive docking scores, and was further subjected to molecular dynamics (MD) simulation to explain protein stability, ligand properties, and protein-ligand interactions. All compounds were assessed for their structural, physico-chemical, pharmacokinetic, and toxicological properties. Our results suggest that the investigated compounds are potential new drug leads to target SARS-CoV-2.<br />Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.<br /> (© 2021 The Author(s).)
Details
- Language :
- English
- ISSN :
- 2213-686X
- Volume :
- 33
- Issue :
- 8
- Database :
- MEDLINE
- Journal :
- Journal of King Saud University. Science
- Publication Type :
- Academic Journal
- Accession number :
- 34642560
- Full Text :
- https://doi.org/10.1016/j.jksus.2021.101637