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.

势能分布用于描述最佳分子几何形状、FT-IR、FT-Raman 和 UV-Vis 光谱、振动频带以及 4-fluoro-3-methyl 二苯甲酮的合适振动模式的分配。利用具有 6-31 + G 水平的 DFT/B3LYP，进行光谱研究。计算结果被用于模拟 4-fluoro-3-methyl benzophenone，它与观察到的光谱具有很好的相关性。使用 TDFT 可以确定振荡器强度。为了确定分子转移了多少电荷，进行了 HOMO 和 LUMO 分析。通过使用 NBO 分析，确定内部电荷转移、超共轭, 和稳定能量。应用 DFT 技术研究 Mulliken 的电荷和超极化特性。在分子对接研究中，4-Fluoro-3-methylbenzophenone 分子与Prostaglandin H2 Synthase-1 和 Prostaglandin H2 Synthase-2 进行了对接。由于其类似激素的特性，被称为前列腺素 (PG) 的磷脂分子在身体的疼痛和炎症反应中起着至关重要的作用。这些化合物由脂肪酸组成，脂肪酸普遍存在于细胞膜中。膜相关酶环氧合酶 (COX) 负责此过程。这种酶有两种亚型：COX-1 和 COX-2。