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

Ranjan K. Mohaptra, Kuldeep Dhama, Amr Ahmed El-Arabey, Ashish K. Sarangi, Ruchi Tiwari, Talha Bin Emran, Mohammad Azam, Mukesh K. Raval, Veronique Seidel, Mohnad Abdalla

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Biochemistry, Genetics and Molecular Biology

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Pharmacology, Toxicology and Pharmaceutical Science