Exploring 4-chloro chalcone: Synthesis, spectroscopic, chemical reactivity, topological, hirshfeld surface, drug-Likeness, molecular docking and assessment of electronic properties in diverse solvents

Abstract

Chalcones are a significant class of naturally occurring chemical substances and their derivatives are extremely influential in the field of biological industries. In the current study, the title composite,4 - Chlorochalcone has undergone extensive investigation to understand its spectral properties using a combination of experimental and theoretical calculations. Fourier transform (FT-IR) infrared and FT-Raman characterizations provided valuable insights into the vibrational assignments (functional groups) in the header molecule, while ultraviolet–visible (UV–Vis) spectroscopy explored its electronic transitions and absorbance characteristics. The electronic properties were studied for the solvents viz., ethanol, methanol, DMSO, acetonitrile and benzene through theoretical-computational DFT calculations, revealing details about their molecular orbitals, electronic energies, and other energy parameters. Additionally, the NBO-natural bond orbital analysis shed light on the chemical bonding and electron distributions by donor and acceptor atoms. Furthermore, MEP- molecular electrostatic potential was analyzed for the various solvents and the calculated energy parameters were obtained. A drug-likeness evaluation was performed to assess its potential as a drug candidate based on its molecular properties. Moreover, the topological analysis and electron-hole distributions, contributed to a comprehensive understanding of electron density and localization within the molecule for the solvents viz., ethanol, methanol, DMSO, acetonitrile and benzene. Molecular docking investigations, as well as the Ramchandran plots, revealed that substituents targeting amino acids contribute to the antiviral action of the header compound. The potential of 4′-Chlorochalcone (ligand) as an antiviral agent offers promising prospects for further exploration and development in various therapeutic areas within the field of medicinal chemistry.