Synthesis and molecular docking studies of new arylisoxazoles embodying chromenone. (2022)

• Record Type: Journal Article
• Authors: Jadimenu, Bhargavi Lakshmi; Kethireddy, Shashikala; Malleli, Murali; Eppakayala, Laxminarayana
• Is Part Of: Materials today. Volume 62:Part 8(2022)
• Page Start: 5555
• Page End: 5562
• Publication Date: 2022
• Subjects: Isoxazole -- Chromenones -- Antimicrobial activity -- Anticancer activity -- Molecular docking; Materials science -- Congresses -- Periodicals; 620.1
• DOI: 10.1016/j.matpr.2022.04.543
• Languages: English
• ISSNs: 2214-7853

Abstract

Abstract: A series of3-(5-aryl)isooxazol-3-yl)-4 H -chromen-4-onecompounds were synthesized from easily accessible starting materials such as, 2-hydroxy acetophenone and oxalyl chloride. All the nine derivatives were synthesized in good yields, and they were characterized byIR, 1 H NMR and Mass spectroscopic methods. Molecular docking of all the derivatives were performed using Auto dock 4.2.tool. Epidermal growth factor receptor (EGFR) was taken as the target protein and was downloaded from protein data bank with PDBID: 4HJO. The 2D and 3D images wereextracted using the software, Schrodinger's maestro v9.5 visualizer interface.Among all the derivatives, 4 g has shown highest binding energy (-10.95 kcal/mol) and inhibition constant (9.37) towards the target protein, indicating its ability to act as an anti-cancer agent.All thederivatives were also evaluated for their anti-bacterial and anti-fungal activity, but they did not display much significant activity.