Lichen planus drugs re-purposing as potential anti COVID-19 therapeutics through molecular docking and molecular dynamics simulation approach.

ABSTRACT:

Background and aim

The present study intends to investigate COVID-19 by targeting their main proteins with 17 selected drugs used for treating Oral Lichen Planus (OLP) which is a chronic muco-cutaneous disorder. Here, an attempt is made to gain better insight into the structure of various drugs targeting specific proteins which will be helpful in developing drugs useful for therapeutic and preventive measures.

Method

In silico studies, molecular docking and molecular dynamic simulations were performed to repurpose the therapeutic drugs (n = 17) which were used to treat OLP against COVID-19. In addition, the maximum binding affinities of the key protein spike glycoprotein, main-protease (M^pro) of coronavirus, and Angiotensin-Converting Enzyme-2 (ACE-2) in th

SUBMITTER: Soni U 

PROVIDER: S-EPMC9036082 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature