Article Details

IN SILICO MOLECULAR DOCKING STUDIES OF COUMARIN-CHALCONE HYBRIDS AGAINST SARS-COV-2 MAIN PROTEASE (6LU7)

Sathish K. Konidalaa *, Vijay Kotrab, Ramu Saminenic , Abdul R. Shaikd, Lakshmi S. Nissankara Raoe , Risy N. Jamullamudif and Phani K. Kolag

a Department of Pharmaceutical Sciences, Vignan’s Foundation for Science Technology and Research, Guntur- 522 213, Andhra Pradesh, India

b Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Quest International University, IPOH, Malaysia

c School of Pharmaceutical Sciences, Sandip University (SUN), Mahiravani, Nashik - 422 213, Maharashtra, India

d Nirmala College of Pharmacy, Atmakuru, Managalagiri-522 503, Andhra Pradesh, India

e Department of Pharmacology, KVSR Siddhartha College of Pharmaceutical Sciences, Vijayawada-520 010, Andhra Pradesh, India

f Department of Pharmaceutical Chemistry, K L College of Pharmacy, Koneru Lakshmaiah Education Foundation, Vaddeswaram, Guntur – 522 302, Andhra Pradesh, India

g Department of Biomedical Sciences, Neuroscience Lab, University of North Dakota School of Medicine and Health Sciences, Grand Forks, ND, USA, 58203

For Correspondence: E-mail: sathishkonidala@gmail.com

 

https://doi.org/10.53879/id.61.05.14441


ABSTRACT

The present work aimed to explore efficient lead molecules to combat against COVID-19. Despite the extensive usage of repurposed medications for COVID-19 therapy due to their inadequacy to proper control of endangered pandemic, there is an urgent need to discover innovative compounds that are very effective against the COVID-19 pandemic. Newly synthesized coumarin-chalcone hybrids were assessed for their efficacy to inhibit main protease 6LU7(Mpro) and compared it with some repurposing COVID-19 drug activity through in silico technique. Among all synthesized hybrids, d11, a11, c12, b11 and c5, showed highest binding affinities with the least docking score against protease (PDB ID: 6LU7) protein comparable to repurposed drugs currently used against COVID-19. The selected hybrids having coumarin, chalcone, and dihydropyridine pharmacophores are promising for their anti-COVID-19 activity. However, further extensive research is required through suitable in vitro and in vivo methods.

Year 2024 | Volume No. 61 | Issue No.5 | Page No. 24-31
Recent Issue
Current Issue
Quick Contact