3,4-Difluoro With in Silico Predictions: Synthesis, Spectral Analyses, ADME Studies, Targets and Biological Activity, Toxicity and Adverse Effects, Site of Metabolism, Taste Activity

Abstract

In this study, a fluorinated Schiff base compound, named 3,4-difluoro-2-(((4-phenoxy phenyl)imino)methyl) phenol, was synthesized using the precursor compounds 4-phenoxyaniline and 2,3-difluoro-6-hydroxybenzaldehyde. This study aims to characterize the synthesized Schiff base and its structural properties and to investigate its pharmaceutical suitability. X-ray, 1 H NMR, UV - vis, and FTIR spectroscopy were used to characterize the synthesized compound. The leading pharmaceutical properties investigated in this study include physicochemical properties, ADME analyses, target identification, prediction of biological activity, absorption in human gastrointestinal tract, blood -brain barrier permeability, drug classification, adverse and toxic effects, phase I and phase II metabolism, sites of metabolism and organoleptic properties. This paper also includes applications of many CADD methods that can be applied to small molecules. The results of the study show that the title compound has moderate physicochemical and ADME properties, moderate toxic and adverse effects, suitable intestinal absorption, and unsuitable BBB permeation. The most potential target of the title compound is the endoplasmic reticulum-associated amyloid-beta peptide -binding protein. The primary cleavage sites of the title compound are the oxygen atom in the phenol group, the nitrogen atom in the amine group, and the oxygen atom in the diphenyl ether.