A New Schiff Base Molecule Prepared from Pyrimidine-2-thione: Synthesis, Spectral Characterization, Cytotoxic Activity, DFT, and Molecular Docking Studies

Schiff base derivatives are some of the most widely used organic compounds for industrial purposes and they exhibit a broad range biological activities. In this paper, new derivative (2) synthesized from condensation reaction 1-amino-5-benzoyl)-4- phenylpyrimidine-2(1H)-thione (1) with 2-chlorobenzaldehyde. The compound was characterized by 1H, 13C NMR, FT-IR. activity property tested against two different cancer cell lines healthy human line. results demonstrate that molecule 2 has antiproliferative activity. molecular modeling studies, interaction site examined using epidermal growth factor receptor (EGFR) tyrosine kinase domain. Alignment in docking, surface mapping binding, amino acids, binding energy calculated. Glide score found to be -9.820 kcal/mol it predicted bonding is strong. Theoretical calculations were made compare experimental theoretical data. These performed on 6–31 G* basis set Density Functional Theory (DFT) method Becke-3-Parameter-Lee-Yang-Parr (B3LYP). Using method, various parameters, such as frontier orbitals, HOMO-LUMO levels, band gap, chemical reactivity indices interpreted.