Investigations into the anti-inflammatory and anti-diabetic activity of newly synthesized derivatives of 4AP2BOB utilizing DFT, molecular docking and spectroscopic characterization

Abstract

Utilizing cutting-edge spectroscopic techniques, including FT-IR, 1H NMR and 13C NMR, we created and thoroughly evaluated novel forms of Acetamidophenyl-2-(benzoyloxy) benzoate. This study is coupled with the reduction of COX1, COX2 and alpha-amylase which are associated with diabetes and inflammation and that have shown encouraging outcomes in laboratory studies. The molecular structures of the title compound, , its vibrational frequencies and corresponding vibrational assignments have been investigated experimentally. Additionally, over the cube files of the molecule, FMO and MEP analyses were performed. Further, in-silico ADME research on the newly developed compounds was also done. Finally, the molecular docking calculations and in-depth drug-likeness profiling were conducted according to empirical rules related to ADME to validate the conclusions and designate precise binding interactions. Considering the findings of the study, it has been established that these novel compounds offer a great deal of promise as potent therapeutic agents for managing inflammation and diabetes.