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
© 2021 The Author(s)..
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.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2021 |
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| Erschienen: |
2021 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:33 |
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| Enthalten in: |
Journal of King Saud University. Science - 33(2021), 8 vom: 01. Dez., Seite 101637 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Mohapatra, Ranjan K [VerfasserIn] |
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| Links: |
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| Themen: |
ACE2 |
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| Anmerkungen: |
Date Revised 30.05.2023 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
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| doi: |
10.1016/j.jksus.2021.101637 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM331833581 |
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| 100 | 1 | |a Mohapatra, Ranjan K |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a Repurposing benzimidazole and benzothiazole derivatives as potential inhibitors of SARS-CoV-2 |b DFT, QSAR, molecular docking, molecular dynamics simulation, and in-silico pharmacokinetic and toxicity studies |
| 264 | 1 | |c 2021 | |
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| 500 | |a Date Revised 30.05.2023 | ||
| 500 | |a published: Print-Electronic | ||
| 500 | |a Citation Status PubMed-not-MEDLINE | ||
| 520 | |a © 2021 The Author(s). | ||
| 520 | |a 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 | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a ACE2 | |
| 650 | 4 | |a DFT | |
| 650 | 4 | |a MD simulation | |
| 650 | 4 | |a Molecular docking | |
| 650 | 4 | |a Pharmacokinetic study | |
| 650 | 4 | |a QSAR | |
| 650 | 4 | |a SARS-CoV-2 Mpro | |
| 700 | 1 | |a Dhama, Kuldeep |e verfasserin |4 aut | |
| 700 | 1 | |a El-Arabey, Amr Ahmed |e verfasserin |4 aut | |
| 700 | 1 | |a Sarangi, Ashish K |e verfasserin |4 aut | |
| 700 | 1 | |a Tiwari, Ruchi |e verfasserin |4 aut | |
| 700 | 1 | |a Emran, Talha Bin |e verfasserin |4 aut | |
| 700 | 1 | |a Azam, Mohammad |e verfasserin |4 aut | |
| 700 | 1 | |a Al-Resayes, Saud I |e verfasserin |4 aut | |
| 700 | 1 | |a Raval, Mukesh K |e verfasserin |4 aut | |
| 700 | 1 | |a Seidel, Veronique |e verfasserin |4 aut | |
| 700 | 1 | |a Abdalla, Mohnad |e verfasserin |4 aut | |
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| 773 | 1 | 8 | |g volume:33 |g year:2021 |g number:8 |g day:01 |g month:12 |g pages:101637 |
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