Structural, Vibrational and Molecular Docking Profiles of 3-Chloro -4-Methyl Anisole

Abstract

The optimized molecular structure and corresponding vibrational assignments of 3chloro-4-methylanisole (CMA) have been investigated using Density Functional Theory (DFT)/B3LYP with 6-31 +G (d, p) and 6-311++G(d, p)basis sets. Making use of the recorded data, the complete vibrational assignments are made and analysis of the observed fundamental bands of molecule is carried out. The Mulliken charge analysis and the chemical reactivity and hardness of the molecule in terms of HOMO-LUMO energy gap have been implemented in terms of reactivity parameters. The MEP analysis was utilized for predicting the electrophilic and nucleophilic site in the CMA molecule. The biological activity of the CMA moleculewere studied by using molecular docking analysis to identify hydrogen bond length and binding energies with different cancer protein. The CMA compound has been screened and found to exhibit anti-bacterial activity.