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Vol. 36 No. 7 (2024): Vol 36 Issue 7, 2024

Copyright (c) 2024 Mohammad Auwal Sa'ad, Manickam Ravichandran, Shivkanya Fuloria, Lalitha Pattabhiraman, Veerasamy Ravichandran, Faizul Fikri Mohd Yusop, Neeraj Kumar Fuloria

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This work is licensed under a Creative Commons Attribution 4.0 International License.

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

https://doi.org/10.14233/ajchem.2024.31430
Mohammad Auwal Sa'ad
Department of Biotechnology, Faculty of Applied Science, AIMST University, Bedong 08100, Kedah, Malaysia; Centre of Excellence for Vaccine Development (CoEVD), Faculty of Applied Science, AIMST University, Bedong 08100, Kedah, Malaysia
https://orcid.org/0009-0008-1672-7358
Manickam Ravichandran
Department of Biotechnology, Faculty of Applied Science, AIMST University, Bedong 08100, Kedah, Malaysia
https://orcid.org/0000-0001-5321-1344
Shivkanya Fuloria
Faculty of Pharmacy, AIMST University, Bedong Kedah, Malaysia
https://orcid.org/0000-0002-5381-5655
Lalitha Pattabhiraman
Faculty of Medicine, AIMST University, Bedong Kedah, Malaysia
https://orcid.org/0009-0003-9319-4675
Veerasamy Ravichandran
Faculty of Pharmacy, AIMST University, Bedong Kedah, Malaysia
https://orcid.org/0000-0001-9903-8890
Faizul Fikri Mohd Yusop
Veterinary Research Institute (VRI), Ipoh 31350, Malaysia
Neeraj Kumar Fuloria
Faculty of Pharmacy, AIMST University, Bedong Kedah, Malaysia
https://orcid.org/0000-0002-8970-5212

Corresponding Author(s) : Shivkanya Fuloria

shivkanya_fuloria@aimst.edu.my

Asian Journal of Chemistry, Vol. 36 No. 7 (2024): Vol 36 Issue 7, 2024

Abstract

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.

Keywords

Coronaviruses SARS-CoV-2 Coumarin QSAR Molecular docking
Sa’ad, M. A., Ravichandran, M., Fuloria, S., Pattabhiraman, L., Ravichandran, V., Mohd Yusop, F. F., & Fuloria, N. K. (2024). In silico Analysis of Antiviral Potential of New Coumarin Analogues against Coronavirus. Asian Journal of Chemistry, 36(7), 1609–1619. https://doi.org/10.14233/ajchem.2024.31430
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