Aims:
The research work aims to apply available virtual screening approaches for rapid screening of available
compounds as inhibitors of novel corona virus (COVID-19).
Background:
The worldwide pandemic, uncontrolled spread and lack of effective therapeutics demand novel SARS-CoV-2
inhibitory antiviral agents.
Objective:
The major objectives of the present work are – i) effective utilization of open source computer aided drug design
(CADD) tools; ii) to prepare a database according to chemical structure similarity to reported antiviral drug, Favipiravir; and
iii) to investigate potential inhibitors of novel corona virus.
Method:
The dataset prepared based on chemical structure similarity feature of ChemSpider. The virtual screening was carried out using molecular docking and ADMET properties. For performing molecular docking studies standard docking protocol of iGEMDOCK was used.
Result:
Based on chemical structure similarity search to Favipiravir a small library of 40 compounds was designed. The
docking score and ADMET properties were analyzed to prioritize the compounds.
Conclusion:
The virtual screening resulted in identification of potential antiviral compounds. Among the designed library of
compounds based on structural similarity to Favipiravir 70% compounds were found to possess docking score more than
that of Favipiravir. The amino acid residues involved in binding at the RNA dependent RNA polymerase (RdRp) were identified. The compounds have shown acceptable ADME properties and are potentially non-toxic.
Other:
The study has successfully applied the open source CADD tools to investigate novel SARS-CoV-2 polymerase inhibitors.
Natural RNA dependent RNA polymerase inhibitors: Molecular docking studies of some biologically active alkaloids of Argemone mexicana