In silico Analysis of Antiviral Potential of New Coumarin Analogues against Coronavirus

In silico designing of new chemical moieties to develop as active therapeutic agents is a continuous process. COVID-19 pandemic realized coronaviruses to pose significant global health threat. Current study presents in silico antiviral potential of novel coumarin analogues (NCAs) against coronaviruses through molecular docking analysis (MDA) and quantitative structure-activity relationship (QSAR) analysis. This study explores the binding affinity and structure-activity relationships of NCAs, focusing on their interaction with the SARS-CoV-2 spike protein N-terminal domain. MDA, particularly highlighting compound 5e, suggests promising binding interactions. Additionally, the QSAR studies identified key molecular descriptors influencing coronavirus inhibition activity and cytotoxicity (CC50), leading to the development of robust QSAR models meeting OECD criteria. These models demonstrate the stability, validity and applicability of NCAs as potential antiviral agents against coronaviruses. The promising result of new coumarin analogues provides a foundation for the development of novel therapeutics aimed to combat coronaviruses.