Synthesis, Characterisation, and Biological and Computational Studies of Novel Schiff Bases from Heterocyclic Molecules

Four new Triazole Schiff Bases were synthesized through the green condensation and were structurally confirmed by mass spectroscopy, IR, ۱H NMR, TGA, and DSC. The chief advantages of the reported technique were its working ease, very mild reaction conditions, short reaction time, and high yield. Quantum chemical calculations were applied to investigate the optimized geometry and electronic structure of the compounds, S۱-S۴. DFT/B۳LYP/۶-۳۱+G (d), was performed to determine the chemical quantum descriptors (CQDs). An analysis of the CQDs showed that the S۱ compound had a higher molecular stability. The findings of the computational research revealed that there was a close interaction between the theoretical and experimental data. The synthesized compounds were studied for their anticancer activity against two cell lines, MCF-۷ and HepG۲. The results revealed that the S۳ and S۴ compounds had a remarkable activity, with IC۵۰ of ۶۴.۶۴ μg/mL and ۲۳.۵۲ μg/mL, respectively, thus, making them crucial components for anticancer medicines in future studies. Molecular docking tests were carried out on the S۳ and S۴ compounds with the receptors ۵EKN and ۳PP۰. The results exposed that the compounds were effective in inhibiting the receptors with a good binding energy to confirm their anticancer activity.