Abstract
In this study, vitamin D has shown greater efficacy of binding with Mpro of COVID-19 compared to the recently recommended drugs. The docking study was simulated to streamline interaction effects of Vitamin D, Remdesivir, Chloroquine, Hydroxychloroquine, Aspirin, and Azithromycin complexes with the active site of Mpro. Vitamin D is found to have the highest potential interaction in terms of total H-bond, van der Waal, torsional, and desolvation energy which were the lowest among all the selected drugs. The hydroxyl group of vitamin D and the thiol group of Mpro cysteine had played a leading role in increasing Vitamin D binding and stability with the Mpro pocket by contribution to the inception of three hydrogen bonds. The study recommend that vitamin D can be added to the COVID-19 treatment protocol, which may have the desired effect on viral replication inhibition and decreases mortality.
Highlights
The world is grappling with time to overcome the fight against COVID-19, which has no accepted treatment or procedure to deal with until now [1]
The docking study was simulated to streamline interaction effects of Vitamin D, Remdesivir, Chloroquine, Hydroxychloroquine, Aspirin, and Azithromycin complexes with the active site of main protease (Mpro)
The main protease, the so-called Mpro (3CLpro) was acknowledged as an optimistic target among coronaviruses since it is preeminently implicated in the processing of viral polyproteins after being translated from the viral RNA [3,4]
Summary
The world is grappling with time to overcome the fight against COVID-19, which has no accepted treatment or procedure to deal with until now [1]. Corona virus requires a group structural and non-structural proteins that are manufactured from polyproteins obtained by translation of its genomic RNA. These polyproteins are converted into structural and non-structural proteins mainly by the main pro protease (M ). When the viral protease had been recognized as an appealing target for the inhibition of COVID19 replication, many investigators tried to study the efficacy of some drugs for targeting such protease. During life cycle and replication of SARS-CoV-2 virus, the non-structural proteins comprising the main protease; Mpro (3chymotrypsin-like protease, 3CLpro), RNAdependent RNA polymerase, helicase, and, papain-like protease (PLpro) play decisive function in this regard [5]
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