2-(((3-Chlorophenyl) imino) methyl)-4-nitrophenol: Synthesis, Molecular and Medicinal Studies

Abstract

In this study, an organic compound with Schiff base structure, 2-(((3-chlorophenyl) imino) methyl)-4-nitrophenol (ClSB) was synthesized, and its structure elucidation was performed by X-ray analysis. The molecular properties were investigated both structurally and electronically. The physicochemical properties and ADME parameters were investigated using a web server to evaluate the medicinal efficacy. The potential targets of the title compound were determined using the LigTMap server based on ligand similarity and binding similarity scores. We found potential targets in these enzyme classes: hydrolase, kinase, and transferase. Based on these results, the seven most potential targets were selected based on the docking scores obtained (ΔG ≥ -7 kcal mol-1). Among all targets, thankyrase 2 was determined to be the most effective target for our compound with docking scores of -9.266 and -8.621 kcal mol-1. Gastrointestinal absorption and blood-brain barrier permeability of the title compound were also determined. © 2023 Bulgarian Academy of Sciences, Union of Chemists in Bulgaria.