Computational screening of FDA approved drugs of fungal origin that may interfere with SARS-CoV-2 spike protein activation, viral RNA replication, and post-translational modification: a multiple target approach

Rajveer Singh; Anupam Gautam; Shivani Chandel; Vipul Sharma; Arijit Ghosh; Dhritiman Dey; Syamal Roy; V Ravichandiran; Dipanjan Ghosh

doi:10.1007/s40203-021-00089-8

Computational screening of FDA approved drugs of fungal origin that may interfere with SARS-CoV-2 spike protein activation, viral RNA replication, and post-translational modification: a multiple target approach

In Silico Pharmacol. 2021 Apr 4;9(1):27. doi: 10.1007/s40203-021-00089-8. eCollection 2021.

Authors

Rajveer Singh¹, Anupam Gautam^{2

3}, Shivani Chandel¹, Vipul Sharma⁴, Arijit Ghosh⁵, Dhritiman Dey¹, Syamal Roy¹, V Ravichandiran¹, Dipanjan Ghosh¹

Affiliations

¹ National Institute of Pharmaceutical Education and Research, Kolkata, 700054 India.
² Institute for Bioinformatics and Medical Informatics, University of Tübingen, Sand 14, 72076 Tübingen, Germany.
³ International Max Planck Research School 'From Molecules to Organisms', Max Plank Institute for Development Biology, Max-Planck-Ring 5, 72076 Tübingen, Germany.
⁴ Indo Soviet Friendship College of Pharmacy, G.T. Road (NH-95), Ghal Kalan, Moga, Punjab 142001 India.
⁵ Department of Chemistry, University of Calcutta, Kolkata, 700009 India.

Abstract

Coronavirus spread is an emergency reported globally, and a specific treatment strategy for this significant health issue is not yet identified. COVID-19 is a highly contagious disease and needs to be controlled promptly as millions of deaths have been reported. Due to the absence of proficient restorative alternatives and preliminary clinical restrictions, FDA-approved medications can be a decent alternative to deal with the coronavirus malady (COVID-19). The present study aims to meet the imperative necessity of effective COVID-19 drug treatment with a computational multi-target drug repurposing approach. This study focused on screening the FDA-approved drugs derived from the fungal source and its derivatives against the SARS-CoV-2 targets. All the selected drugs showed good binding affinity towards these targets, and out of them, bromocriptine was found to be the best candidate after the screening on the COVID-19 targets. Further, bromocriptine is analyzed by molecular simulation and MM-PBSA study. These studies suggested that bromocriptine can be the best candidate for TMPRSS2, Main protease, and RdRp protein.

Supplementary information: The online version contains supplementary material available at 10.1007/s40203-021-00089-8.

Keywords: And molecular simulation; COVID-19; Drug repurposing; FDA approved drugs; Molecular docking.