Daryoush Afzali; Behnoosh Bahadori; Zahra Afzali
Abstract
A novel coronavirus (CoV), SARS-CoV-2 surfaced in late 2019 in Wuhan, China and spread across whole world. We started a study on COVID-19 and several clinical inhibitors, firstly we did molecular simulation on COVID-19 by Gromacs tools. Then simulated conformation was docked with suggested drugs for ...
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A novel coronavirus (CoV), SARS-CoV-2 surfaced in late 2019 in Wuhan, China and spread across whole world. We started a study on COVID-19 and several clinical inhibitors, firstly we did molecular simulation on COVID-19 by Gromacs tools. Then simulated conformation was docked with suggested drugs for confirmation docking. The molecular docking results were similar to X-ray crystallography results in protein data bank and the analyses were confirmed by this method. The resulting conformation of the reported drugs with the COVID-19 was used for docking analyses. Furthermore, to study receptor conformation stability, a second MD simulation on complex was performed in an aqueous environment. RMSD for complex showed that the COVID19 conformation did not change in the presence of the suggested drugs. The results of docking showed that estimated free energy of binding, final intermolecular energy and hydrogen bond play an important role in interaction between suggested drugs and COVID-19. The results emerging docking showed that Sofosbuvir, vitamin D and 2aurintricarboxylic acid have been potential to be applied as new COVID-19 anti corona virus drugs.
