Unveiling the Promising Pharmaceutical benefits of Newly Synthesized Schiff Base: DFT, Molecular docking, In silico ADME/T and PASS analysis

Abstract

Abstract Recently discovered bio-essential Schiff base compound, (E)-N'-(2-hydroxy-3,5-diiodobenzylidene)nicotinohydrazide, was obtained from the condensation of 2-hydroxy-3,5-diiodobenzaldehyde and nicotinic hydrazide. It was synthesized and characterized using a variety of chemical techniques, including elemental analysis, FT-IR, UV-Vis, 1H NMR and mass spectroscopy. To understand the molecular structure and chemical reactivity of the Schiff base ligand, we employed Density Functional Theory (DFT) calculations. Additionally, molecular docking analysis has been employed to confirm the potential binding of the ligand to DNA. Importantly, the in silico prediction of ADME/Tox profiles for the complexes using pkCSM web tools indicates favorable absorption, distribution, metabolism, and excretion values. These parameters suggest that the complexes have good bioavailability. PASS analysis evaluated the drug-like nature of the Schiff base. In addition, the antimicrobial action of the Schiff base was investigated against Staphylococcus aureus, Escherichia coli, Beauveria bassiana, Aspergillus niger, and Candida albicans using the disc diffusion method.