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

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 i...

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Autores principales:	Ranjan K. Mohapatra, Kuldeep Dhama, Amr Ahmed El–Arabey, Ashish K. Sarangi, Ruchi Tiwari, Talha Bin Emran, Mohammad Azam, Saud I. Al-Resayes, Mukesh K. Raval, Veronique Seidel, Mohnad Abdalla
Formato:	article
Lenguaje:	EN
Publicado:	Elsevier 2021
Materias:	DFT QSAR SARS-CoV-2 Mpro ACE2 Molecular docking MD simulation Science (General) Q1-390
Acceso en línea:	https://doaj.org/article/19f3914ae3da4a4d98dc0f4a3dd14e0c
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spelling	oai:doaj.org-article:19f3914ae3da4a4d98dc0f4a3dd14e0c2021-11-18T04:44:15ZRepurposing benzimidazole and benzothiazole derivatives as potential inhibitors of SARS-CoV-2: DFT, QSAR, molecular docking, molecular dynamics simulation, and in-silico pharmacokinetic and toxicity studies1018-364710.1016/j.jksus.2021.101637https://doaj.org/article/19f3914ae3da4a4d98dc0f4a3dd14e0c2021-12-01T00:00:00Zhttp://www.sciencedirect.com/science/article/pii/S1018364721002998https://doaj.org/toc/1018-3647Density 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 Mpro (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.Ranjan K. MohapatraKuldeep DhamaAmr Ahmed El–ArabeyAshish K. SarangiRuchi TiwariTalha Bin EmranMohammad AzamSaud I. Al-ResayesMukesh K. RavalVeronique SeidelMohnad AbdallaElsevierarticleDFTQSARSARS-CoV-2 MproACE2Molecular dockingMD simulationScience (General)Q1-390ENJournal of King Saud University: Science, Vol 33, Iss 8, Pp 101637- (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	DFT QSAR SARS-CoV-2 Mpro ACE2 Molecular docking MD simulation Science (General) Q1-390
spellingShingle	DFT QSAR SARS-CoV-2 Mpro ACE2 Molecular docking MD simulation Science (General) Q1-390 Ranjan K. Mohapatra Kuldeep Dhama Amr Ahmed El–Arabey Ashish K. Sarangi Ruchi Tiwari Talha Bin Emran Mohammad Azam Saud I. Al-Resayes Mukesh K. Raval Veronique Seidel Mohnad Abdalla 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
description	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 Mpro (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.
format	article
author	Ranjan K. Mohapatra Kuldeep Dhama Amr Ahmed El–Arabey Ashish K. Sarangi Ruchi Tiwari Talha Bin Emran Mohammad Azam Saud I. Al-Resayes Mukesh K. Raval Veronique Seidel Mohnad Abdalla
author_facet	Ranjan K. Mohapatra Kuldeep Dhama Amr Ahmed El–Arabey Ashish K. Sarangi Ruchi Tiwari Talha Bin Emran Mohammad Azam Saud I. Al-Resayes Mukesh K. Raval Veronique Seidel Mohnad Abdalla
author_sort	Ranjan K. Mohapatra
title	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
title_short	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
title_full	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
title_fullStr	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
title_full_unstemmed	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
title_sort	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
publisher	Elsevier
publishDate	2021
url	https://doaj.org/article/19f3914ae3da4a4d98dc0f4a3dd14e0c
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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

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