Characterization, molecular modeling and pharmacology of some 2́-hydroxychalcone derivatives as SARS-CoV-2 inhibitor

Mohammad Nasir Uddin; Sayeda Samina Ahmed; Monir Uzzaman; Md Nazmul Hassan Knock; Wahhida Shumi; Abul Fazal Md Sanaullah; Md Mosharef Hossain Bhuyain

doi:10.1016/j.rechem.2022.100329

Characterization, molecular modeling and pharmacology of some 2́-hydroxychalcone derivatives as SARS-CoV-2 inhibitor

Results Chem. 2022 Jan:4:100329. doi: 10.1016/j.rechem.2022.100329. Epub 2022 Mar 16.

Authors

Mohammad Nasir Uddin¹, Sayeda Samina Ahmed¹, Monir Uzzaman¹, Md Nazmul Hassan Knock¹, Wahhida Shumi², Abul Fazal Md Sanaullah¹, Md Mosharef Hossain Bhuyain¹

Affiliations

¹ Department of Chemistry, University of Chittagong, Chittagong 4331, Bangladesh.
² Department of Microbiology, University of Chittagong, Chittagong 4331, Bangladesh.

Abstract

This work presented the microwave assisted synthesis of six new 2́-hydroxychalcones and their characterization based on FTIR, UV-Vis, ¹H NMR, and mass spectral analysis. Quantum chemical studies confirmed the structures of prepared chalcones. Antioxidant, in vitro antimicrobial and in silico antiviral studies have been performed to evaluate their biological performance. Results of molecular docking of prepared 2́-hydroxychalcones against SARS-CoV-2 (7BQY) main protease disclosed their inhibition which is comparable to standard, remdesivir and better than hydroxychloroquine (HCQ). ADMET prediction revealed them to be non-carcinogenic and relatively safe.

Keywords: 2-Hydroxychalcones; ADMET prediction; Antimicrobial and antioxidant assessment; Dynamics; Molecular docking; SARS-CoV-2 main protease.