Graphical abstract The SARS-CoV2 is a highly contagious pathogen that causes COVID-19 disease. It has affected millions of people globally with an average lethality of ~3%. There is an urgent need of drugs for the treatment of COVID-19. In the current studies, we have used bioinformatics techniques to screen the FDA approved drugs against nine SARS-CoV2 proteins to identify drugs for repurposing. Additionally, we analyzed if the identified molecules can also affect the human proteins whose expression in lung changed during SARS-CoV2 infection. Targeting such genes may also be a beneficial strategy to curb disease manifestation. We have identified 74 molecules that can bind to various SARS-CoV2 and human host proteins. We experimentally validated our in-silico predictions using vero E6 cells infected with SARS-CoV2 virus. Interestingly, many of our predicted molecules viz. capreomycin, celecoxib, mefloquine, montelukast, and nebivolol showed good activity (IC50) against SARS-CoV2. We hope that these studies may help in the development of new therapeutic options for the treatment of COVID-19.
【저자키워드】 COVID-19, Drug repurposing, coronavirus, docking, molecular dynamics, network analysis, Polypharmacology, 【초록키워드】 Treatment, SARS-CoV2, bioinformatics, lung, Proteins, drug, virus, SARS-CoV2 infection, FDA approved drug, IC50, COVID-19 disease, Protein, pathogen, in-silico, expression, therapeutic option, Abstract, average, help, human host, disease manifestation, contagious, targeting, Affect, Cell, analyzed, identify, affected, nine, cause, changed, human protein, predicted molecule, 【제목키워드】 SARS-CoV2, drug, COVID-19 therapeutics, identification, inhibitory activity,