Computational Chemistry Methods for Molecular Analysis and In Silico Investigation of Platinum (IV) Complexes

Saadet Kaya; Sultan Erkan

Research Article

Computational Chemistry Methods for Molecular Analysis and In Silico Investigation of Platinum (IV) Complexes

Year 2025, Volume: 9 Issue: 5, 110 - 124

Abstract

Computational chemistry methods were used to investigate the six-coordinated Pt1, Pt2 and Pt3 complexes at the molecular level and to determine their advantages over the four-coordinated complexes. The most suitable calculation level was determined by benchmark analysis using experimental bond lengths and the WB97XD/6-31G(d,p)/SDD method was selected. IR, 1H- and 13C-NMR spectroscopic data were calculated for the structural analysis of Pt1-Pt3 complexes and compared with experimental findings. HOMO and LUMO contour diagrams and molecular electrostatic potential (MEP) maps were created to understand the electron transfer potential of the complexes. This information provides important clues in predicting their interactions with biological receptors. Molecular docking studies were performed to evaluate the comparative biological activities of the studied platinum (IV) complexes (Pt1-Pt3) with platinum (II) complexes, one of the current chemotherapy agents. Pt1-Pt3 complexes were docked with breast cancer (PDB ID: 1JNX), lung cancer (PDB ID: 1X2J) and colon cancer (PDB ID: 2HQ6) proteins. As a result of the investigations, it was determined that these complexes were superior in terms of anticancer activity compared to the reference complex (cis-Pt).

Keywords

Platinum (IV) Complexes, anticancer, docking

References

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There are 16 citations in total.

Details

Primary Language	English
Subjects	Physical Chemistry (Other)
Journal Section	Research Article
Authors	Saadet Kaya 0009-0006-3477-2115 Sultan Erkan 0000-0001-6744-929X
Early Pub Date	July 2, 2025
Publication Date
Submission Date	February 28, 2025
Acceptance Date	April 13, 2025
Published in Issue	Year 2025 Volume: 9 Issue: 5

Cite

APA	Kaya, S., & Erkan, S. (2025). Computational Chemistry Methods for Molecular Analysis and In Silico Investigation of Platinum (IV) Complexes. Turkish Computational and Theoretical Chemistry, 9(5), 110-124.
AMA	Kaya S, Erkan S. Computational Chemistry Methods for Molecular Analysis and In Silico Investigation of Platinum (IV) Complexes. Turkish Comp Theo Chem (TC&TC). July 2025;9(5):110-124.
Chicago	Kaya, Saadet, and Sultan Erkan. “Computational Chemistry Methods for Molecular Analysis and In Silico Investigation of Platinum (IV) Complexes”. Turkish Computational and Theoretical Chemistry 9, no. 5 (July 2025): 110-24.
EndNote	Kaya S, Erkan S (July 1, 2025) Computational Chemistry Methods for Molecular Analysis and In Silico Investigation of Platinum (IV) Complexes. Turkish Computational and Theoretical Chemistry 9 5 110–124.
IEEE	S. Kaya and S. Erkan, “Computational Chemistry Methods for Molecular Analysis and In Silico Investigation of Platinum (IV) Complexes”, Turkish Comp Theo Chem (TC&TC), vol. 9, no. 5, pp. 110–124, 2025.
ISNAD	Kaya, Saadet - Erkan, Sultan. “Computational Chemistry Methods for Molecular Analysis and In Silico Investigation of Platinum (IV) Complexes”. Turkish Computational and Theoretical Chemistry 9/5 (July 2025), 110-124.
JAMA	Kaya S, Erkan S. Computational Chemistry Methods for Molecular Analysis and In Silico Investigation of Platinum (IV) Complexes. Turkish Comp Theo Chem (TC&TC). 2025;9:110–124.
MLA	Kaya, Saadet and Sultan Erkan. “Computational Chemistry Methods for Molecular Analysis and In Silico Investigation of Platinum (IV) Complexes”. Turkish Computational and Theoretical Chemistry, vol. 9, no. 5, 2025, pp. 110-24.
Vancouver	Kaya S, Erkan S. Computational Chemistry Methods for Molecular Analysis and In Silico Investigation of Platinum (IV) Complexes. Turkish Comp Theo Chem (TC&TC). 2025;9(5):110-24.