Coordination-guided design of triazole-based Cu(ii) and Pt(iv) complexes: synthesis, characterization, theoretical studies, molecular docking and anticancer activity
5 affiliations
- 1Science Department, College of Basic Education, University of Babylon Hillah Iraq
- 2Department of Chemistry, College of Science, Mustansiriyah University Baghdad Iraq
- 3College of Pharmacy, University of Babylon Hillah Iraq
- 4Department of Chemistry, College of Science, University of Basrah Basrah 61004 Iraq
- 5College of Applied Sciences, University of Technology Baghdad Iraq
Abstract
A new triazole-based ligand (L) was synthesized via a Schiff base condensation between 4-6-methoxy-2-naphthaldehyde and amino-5-(3,4,5-trimethoxyphenyl)-2H-1,2,4-triazole-3-thione, and its structure was confirmed using FT-IR, NMR, and UV-vis spectroscopy and mass spectrometry analysis. The ligand L was complexed with Cu(ii) and Pt(iv) ions to yield LCu and LPt complexes, respectively. The synthesized complexes were characterized by FT-IR spectroscopy, elemental analysis, UV-vis spectroscopy and magnetic susceptibility measurements. The spectroscopic and magnetic measurements indicated square planar and octahedral geometries for the LCu and LPt complexes, respectively, consistent with the results from DFT and TD-DFT calculations. Theoretical investigations confirmed the experimental UV-vis transitions and revealed pronounced metal–ligand charge transfer features. Cytotoxic evaluation against the SK-OV-3 ovarian cancer and HDFa normal cell lines demonstrated a marked improvement in the anticancer activity upon coordination, with LPt showing the lowest IC50 value (24.85 µg mL−1) and the highest selectivity index (16.54). Molecular docking studies with tubulin (PDB: 8QEA) and estrogen receptor α (PDB: 3ERT) supported these findings, showing the strong binding affinity of LPt (−6.920 kcal mol−1) mediated by hydrogen bonding with ASN256 (2.97 Å, 1.4 kcal mol−1) and π–H interactions between its six-membered ring system and PRO259 (4.62 Å, −0.6 kcal mol−1). Overall, the designed triazole ligand represents an effective molecular scaffold, and its Pt(iv) complex (LPt) emerges as a promising anticancer agent targeting microtubule polymerization and estrogen receptor pathways.
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BibTeX
@article{naji2026coordinationguided,
title = {{Coordination-guided design of triazole-based Cu(ii) and Pt(iv) complexes: synthesis, characterization, theoretical studies, molecular docking and anticancer activity}},
author = {Hassan Khudher Naji and Rehab A. M. Al Hassani and Asim A. Balakit and Mohammed Obies and Basil A. Saleh and Majid S. Jabir},
journal = {RSC advances},
year = {2026},
month = oct,
doi = {10.1039/d6ra07834f},
url = {https://europepmc.org/article/PMC/PMC13674565},
note = {CC BY-NC},
}
RIS
TY - JOUR
TI - Coordination-guided design of triazole-based Cu(ii) and Pt(iv) complexes: synthesis, characterization, theoretical studies, molecular docking and anticancer activity
AU - Hassan Khudher Naji
AU - Rehab A. M. Al Hassani
AU - Asim A. Balakit
AU - Mohammed Obies
AU - Basil A. Saleh
AU - Majid S. Jabir
PY - 2026
DA - 2026/10/16
JO - RSC advances
DO - 10.1039/d6ra07834f
UR - https://europepmc.org/article/PMC/PMC13674565
AB - A new triazole-based ligand (L) was synthesized via a Schiff base condensation between 4-6-methoxy-2-naphthaldehyde and amino-5-(3,4,5-trimethoxyphenyl)-2H-1,2,4-triazole-3-thione, and its structure was confirmed using FT-IR, NMR, and UV-vis spectroscopy and mass spectrometry analysis. The ligand L was complexed with Cu(ii) and Pt(iv) ions to yield LCu and LPt complexes, respectively. The synthesized complexes were characterized by FT-IR spectroscopy, elemental analysis, UV-vis spectroscopy and magnetic susceptibility measurements. The spectroscopic and magnetic measurements indicated square planar and octahedral geometries for the LCu and LPt complexes, respectively, consistent with the results from DFT and TD-DFT calculations. Theoretical investigations confirmed the experimental UV-vis transitions and revealed pronounced metal–ligand charge transfer features. Cytotoxic evaluation against the SK-OV-3 ovarian cancer and HDFa normal cell lines demonstrated a marked improvement in the anticancer activity upon coordination, with LPt showing the lowest IC50 value (24.85 µg mL−1) and the highest selectivity index (16.54). Molecular docking studies with tubulin (PDB: 8QEA) and estrogen receptor α (PDB: 3ERT) supported these findings, showing the strong binding affinity of LPt (−6.920 kcal mol−1) mediated by hydrogen bonding with ASN256 (2.97 Å, 1.4 kcal mol−1) and π–H interactions between its six-membered ring system and PRO259 (4.62 Å, −0.6 kcal mol−1). Overall, the designed triazole ligand represents an effective molecular scaffold, and its Pt(iv) complex (LPt) emerges as a promising anticancer agent targeting microtubule polymerization and estrogen receptor pathways.
SN - 2046-2069
ER -