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

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...

Descripción completa

Guardado en:
Detalles Bibliográficos
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
Etiquetas: Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

Ejemplares similares