Spectroscopic profiling and molecular docking of novel chalcone derivative (2E)-1-(3,4-dimethoxyphenyl)-3-(4-n-propyloxyphenyl)-2-propen-1-one- A prospective respiratory drug

Abstract

The present study explores the wide potent applications of an organic pharmacophore (2E)-1-(3,4-dimethoxyphenyl)-3-(4-n-propyloxyphenyl)-2propen-1-one(DMPP)using experimental and theoretical analysis for the design of prospective respiratory drugs using docking simulations for virtual screening with different strategies. The theoretical analysis was done using Gaussian 09Wsoftware. Optimized geometry, vibrational frequencies were deduced from B3LYP/6–311++G(d,p) basis set. To understand the structure and functional groups of DMPP, UV–Vis, FT-Raman, FT-IR and NMR, ESI-HR mass spectral analysis spectral studies was compared in solid phase and gas phase and found to be in good accord with each other. Fukui functions, Electron Localization Function (ELF) and Localized Orbital Locator (LOL) were studied to diagnose the most active reactive sites of DMPP. Natural Bond Orbital (NBO) and AIM (Atoms Inside Molecule) analysis revealed the inner stability of the compound under investigation. The in vitro and virtual screening of DMPP discloses worthy cytotoxic behavior against normal (VERO) cell lines and anticancer activity with A549-Human Lung cancer cell line, and also proclaims good response against COVID-19 virus. In comparison with the standard clinical trials, the obtained results unveil that the crystalline organic compound is a new material with promising results via molecular docking studies. Thus the diverse methods used in the present study proves the effectiveness of DMPP to be suitable for a respiratory drug where extended in vitro and in vivo research has to be extended towards clinical trials.