4,5-Difluoro Investigations on a Synthesized Schiff Base with in Silico Medicinal Approaches and DFT Studies

Abstract

A new Schiff base structure, 4,5-difluoro-2-((m-tolylimino)methyl)phenol was synthesized and characterized. The DFT studies were performed at the B3LYP level with the 6-311 ++ G (d, p) basis set. Medicinal chemistry, ADMET, and toxicity properties of the synthesized compound were studied. Biological targets for potential activity were determined. X-ray analysis revealed that the synthesized compound has a monoclinic lattice, space group P21/n and a volume of 1177.3 & Aring; and its unit cell consists of four molecules. DFT studies revealed a relatively stable structure, open positions for the molecular interactions, and a crystalline lattice stabilized by hydrogen bonds. Medicinal chemistry studies predicted good physicochemical properties, medicinal properties and ADME descriptors, but undesirable toxicity endpoints for this compound. The compound's most potent target was nicotinamide adenine dinucleotide phosphate (NADPH) oxidase, which is a therapeutic target for Alzheimer's disease.