Structure-Based Drug Design and Development of Novel Synthetic Compounds with Anti-Viral Property against SARS-COV-2

Abstract

Background: The world is suffering from health and economic devastation due to the coronavirus disease-2019 (COVID-19) pandemic. Given the number of people affected and also the death rate, the virus is definitely a serious threat to humanity. The novel replication mechanism of the coronavirus is likely well understood, similar to prior studies on the severe acute respiratory syndrome (SARS-CoV-2) virus.

Objective: The antiviral activity of various compounds of the flavonoid class was checked against SARS-COVID-19 using diverse tools and software.

Methods: From the flavonoid compound class, 100 synthetic compounds with potential antiviral activity were selected and improved for screening and induced fit docking, which was reduced to 25 compounds with good docking scores and docking energies. In addition to the apparent match of the molecule with the shape of the binding pocket, a full analysis of the non-covalent interactions in the active site was assessed.

Results: Compounds nol26, fla37-fl40, an32, an39 showed a maximum docking score, which shows essential interactions for a tight bond. Now, all compounds are synthetic with beneficial drug-like properties.

Conclusion: During the docking study, an increased lipophilic interaction of compounds due to the presence of chlorine in nol26, fla37-fl40, an32, an39 was discovered. fla37-fla40 can be investigated as lead molecules against SARS-COV-2 in futuristic drug development.

Keywords: SARS-CoV-2; Structure; antiviral; drug design; drug development; flavonoids.