TY - JOUR
AU - Mohapatra, Ranjan K.
AU - Dhama, Kuldeep
AU - El-Arabey, Amr Ahmed
AU - Sarangi, Ashish K.
AU - Tiwari, Ruchi
AU - Bin Emran, Talha
AU - Azam, Mohammad
AU - Raval, Mukesh K.
AU - Seidel, Veronique
AU - Abdalla, Mohnad
PY - 2021
DA - October
TI - 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
JO - Journal of King Saud University - Science
VL - 33
IS - 8
DO - https://doi.org/10.1016/j.jksus.2021.101637
AB - 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.
PB - Elsevier
UR - https://pureportal.strath.ac.uk/en/publications/repurposing-benzimidazole-and-benzothiazole-derivatives-as-potent
KW - Coronavirus (COVID-19)
ER