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Old Drugs for New Purpose—Fast Pace Therapeutic Identification for SARS‐CoV ‐2 Infections by Pharmacophore Guided Drug Repositioning Approach
Author(s) -
Rampogu Shailima,
Lee Keun Woo
Publication year - 2021
Publication title -
bulletin of the korean chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.237
H-Index - 59
ISSN - 1229-5949
DOI - 10.1002/bkcs.12171
Subject(s) - drugbank , pharmacophore , drug , drug repositioning , pharmacology , computational biology , virtual screening , covid-19 , medicine , chemistry , bioinformatics , biology , disease , infectious disease (medical specialty)
The recent outbreak, severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) has caused a devastating effect globally with no effective treatment. A swift strategy to find effective therapeutics against coronavirus disease 2019 (COVID‐19) is to repurpose the approved drugs with a blend of computational techniques. In this pursuit an exhaustive computational methods were applied on DrugBank compounds targeting SARS‐CoV‐2 main protease (M pro ). A structure‐based pharmacophore model was generated considering the interactions between the target and the inhibitor N3. The validated model was subjected to screen DrugBank database yielding 35 compounds. Further, evaluating the binding affinity studies with reference drug Remdesivir has resulted six candidates with higher molecular dock scores than the reference compound. These compounds have demonstrated firm molecular dynamics simulation (MDS) results forming stable protein‐drug complex demonstrating pharmacophore features. Taken together, our findings propose Viomycin, Enviomycin, Framycetin, Amikacin, Iopromide, and Paromomycin as potent putative inhibitors for COVID‐19 therapeutics.