Vibrational spectroscopic studies, DFT, and molecular docking investigations of 4-fluoro- 3-methyl benzophenone

Abstract

Potential energy distribution was used to describe the optimum molecular geometry, FT-IR, FT-Raman, and UV-Vis spectra, vibrational frequency bands, and assignment of suitable vibrational modes of 4-fluoro-3-methyl benzophenone. Utilizing DFT/B3LYP with a 6–31 +G level, spectroscopic investigations are conducted. The findings of the computation were utilized to model 4-fluoro-3-methyl benzophenone, which has a very good correlation with the spectra that were observed. The TDFT was used so that oscillator strengths could be determined. In order to determine how much charge was transferred by the molecule, HOMO and LUMO analyses were performed. Through the use of the NBO analysis, it was feasible to determine the existence of internal charge transfer, hyperconjugation, and stabilizing energy. DFT techniques were applied to investigate Mulliken's charges and hyperpolarizability characteristics. In the molecular docking investigation, the 4-Fluoro-3-methylbenzophenone molecule was docked with Prostaglandin H2 Synthase-1 and Prostaglandin H2 Synthase-2. Due to their hormone-like properties, the phospholipid molecules known as prostaglandins (PGs) play a crucial part in the body's pain and inflammatory responses. These compounds are composed of fatty acids, which are prevalent in cell membranes. Membrane-associated enzyme cyclooxygenase (COX) is responsible for this process. There are two isoforms of this enzyme: COX-1 and COX-2.