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

Results in Chemistry

Sayeda Samina Ahmed¹  Wahhida Shumi²  Md. Nazmul Hassan Knock²  Md. Mosharef Hossain Bhuyain²  Monir Uzzaman²  Mohammad Nasir Uddin²  Abul Fazal Md. Sanaullah³ 

[1] Corresponding author.;Department of Chemistry, University of Chittagong, Chittagong 4331, Bangladesh;Department of Microbiology, University of Chittagong, Chittagong 4331, Bangladesh;

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

DOI  :  

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown