A comprehensive investigation of (E)-2,4-Dimethyl-6-(((2-(Phenylthio) phenyl)imino)methyl)phenol (2PTALD): Synthesis, crystal structure, and computational insights with molecular dynamic simulations

The titled compound (E)-2,4-Dimethyl-6-(((2-(Phenylthio)phenyl)imino)methyl)phenol (2PTALD) was synthesized followed by crystallization and characterized with NMR, UV and FTIR analysis. The crystal structure of 2PTALD revealed molecular geometry and compared with theoretical results and found comparable. Based on further calculations on the optimized structure - vibrational spectra, electronic characteristics and NMR spectra compared with experimental findings which given a very consistent match. MEP, ELF and thermodynamic parameters are given idea of reactivity and stability. The HOMO & LUMO found energies signifying a significant charge transfer inside the molecule. The molecular docking of 2PTALD was done with three most suitable protein with high values of binding energies. Dynamic simulations were performed using an 8W4S protein target, and analysed interaction of ligand with protein in details. Hirshfeld surface analysis offered a comprehensive visualization of intermolecular associates in the crystal structure of 2PTALD. Overall, study presents a comprehensive investigation of Schiff base ligand 2PTALD, combining experimental and computational approaches to characterize its structure, properties, and potential applications.