Chemical Problems; 2026; V. 24(4); p. 570-581
DESIGN, CHARACTERISATION, MOLECULAR DOCKING, AND CYTOTOXICITYSTUDY OF NEW 5-PHENYL-4H-1,2,4-TRIAZOLE-3-THIOL SCHIFF BASESDERIVATIVES
1 Shatraa Technical College, Southerin Technical University, Basra, Iraq
2 Department of Chemistry, College of Education, Al-Ayen Iraqi University, AUIQ, Nasiriyah, Thi-Qar, Iraq.
3 Department of Pharmaceutical Chemistry, College of Pharmacy, University of Thi-Qar, Thi-Qar, 64001, Iraq.
E-mail:
bassamalsafee@utq.edu.iq
Received Date: 2024-12-15
Accepted Date: 2025-02-11
Keywords:
anticancer, Characterization, Docking, Schiff base, Design, and Triazole
Notes:
Abstract: A sequence of 5-phenyl-4H-1,2,4-triazole-3-thiol Schiff base derivatives ([3a], [3b], [3c], and [3d]) has been synthesized. The spectral analyses validated the synthesis of novel 1,2,4-triazole Schiff bases, which were examined using IR, 1H-NMR, 13C-NMR, and mass spectrometry. The results obtained were corroborated by 2D and 3D molecular modeling. Their docking scores vary from -3.472 to -4.389 kCal/mol, in contrast to the normal Xalkori value of -3.22 kCal/mol. The newly synthesized compounds were assessed for their in vitro cytotoxic activities against the hepatocyte carcinoma cell line (HCAM). Synthesized compounds exhibited significant cytotoxic activity against the tested HCAM cell line compared to Xalkori. The study demonstrated a strong agreement between molecular docking analysis and in vitro outcomes for manufactured drugs targeting the EGFR tyrosine kinase receptor protein.