DFT and Molecular Docking Studies of Two Heterocyclic Chalcone Derivatives

Abstract

AbstractThe newly synthesized heterocyclic chalcone derivatives 3‐(5‐methyl furan‐2‐yl)‐1‐phenyl prop‐2‐en‐1‐one (MFPP) and 1‐(4‐chlorophenyl)‐3‐(5‐methylfuran‐2‐yl) prop‐2‐en‐1‐one (CPMFP) are recently being recognized for their cytotoxicity and anti‐plant pathogenic fungi activities. The quantum chemical calculations for the above‐mentioned compounds have been performed using B3LYP/6‐311++G (d,p) level of theory to get perceptive information about the molecules. After verifying the drug‐likeness of the title compounds, chemical reactivity has been analyzed through frontier molecular orbital analysis. The quantitative and qualitative description of activity at various sites has been investigated through conceptual DFT approach and molecular electrostatic potential surface analyses, respectively. In‐silico bioactivity studies of these compounds with the main protease (6LU7) present in SARS‐CoV‐2 causing COVID‐19, human breast cancer cell line (6VJ3), plant pathogenic fungi R. Solani (4G9N), and G. Zeae (2L2F) have exposed a reasonable binding affinity and inhibition constant with all these targets.