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Drug repurposing has emerged as an important strategy and it has a great potential in identifying therapeutic applications for COVID-19. An extensive virtual screening of 4193 FDA approved drugs has been carried out against 24 proteins of SARS-CoV2 (NSP1-10 and NSP12-16, envelope, membrane, nucleoprotein, spike, ORF3a, ORF6, ORF7a, ORF8, and ORF9b). The drugs were classified into top 10 and bottom 10 drugs based on the docking scores followed by the distribution of their therapeutic indications. As a result, the top 10 drugs were found to have therapeutic indications for cancer, pain, neurological disorders, and viral and bacterial diseases. As drug resistance is one of the major challenges in antiviral drug discovery, polypharmacology and network pharmacology approaches were employed in the study to identify drugs interacting with multiple targets and drugs such as dihydroergotamine, ergotamine, bisdequalinium chloride, midostaurin, temoporfin, tirilazad, and venetoclax were identified among the multi-targeting drugs. Further, a pathway analysis of the genes related to the multi-targeting drugs was carried which provides insight into the mechanism of drugs and identifying targetable genes and biological pathways involved in SARS-CoV2.

Abstract licence: CC BY

AbstractDrug repurposing is emerging as a vital approach for identifying known drugs with potential therapeutic indications for COVID-19 disease. This aims to categorize and develop therapeutics by identifying existing approved drugs from drug libraries that can effectively reduce drug development time, cost and safety risk. In the current study, virtual screening of known drugs has been carried out against 24 proteins of SARS-CoV2 (NSP1-NSP16, envelope, membrane, nucleoprotein, spike, ORF3a, ORF6, ORF7a, ORF8, and ORF9b). A total of 4193 approved drugs were screened against these targets using AutoDock Vina. The drugs were classified into active and inactive molecules based on the threshold value of the docking score and the therapeutic indications of top 10 and bottom 10 drugs were analyzed in detail. From the study, it was observed that most of the active drugs have antiviral, antibacterial, anticancer, pain and central nervous system based therapeutic properties. The inactive compounds mainly fall in the categories of anti-depressive, vitamin deficiency molecules, and also antiseptics properties. Overall, the outcome of this study will help in identifying the groups of drugs or scaffold that may have activity against COVID-19 targets.

Abstract licence: CC BY