Investigation of a reaction path between platinum(IV) nitrogen mustard hybrid drug and DNA-guanine by B3LYP-SDD/DFT method

Authors

  • Gia Phuc Pham Ho Chi Minh city University of Science, Vietnam National University
  • L.M. Nguyen Nguyen Chi Thanh High School, Ho Chi Minh city
  • T.P. Pham An Giang University, Vietnam National University

Keywords:

nitrogen mustards, gaussian, DNA-guanine, SN2 reaction

Abstract

This research investigated the nucleophilic substitution mechanism of cyclophosphamide and platinum(IV) nitrogen mustard with DNA-guanine(s) by calculating equilibrium constant and thermodynamic parameters such as enthalpy, entropy, and Gibbs free energy using Gaussian software with B3LYP-SDD/DFT method. The calculations aimed to predict the SN2 reaction pathway through quantum chemical analysis, which no researches had investigated. This research had proved the calculation on cyclophosphamide was correct in computational values with previous researched experiments. So that, successfully drawing a recommended reaction path for platinum(IV) nitrogen mustard with DNA-guanine(s) by choosing the best reaction in four phases which based on favorable thermodynamic parameters and equilibrium constant. The IR and 13C-NMR spectra are consistent with the experimental results. The negative Gibbs free energy value in the reaction between platinum(IV) nitrogen mustard and DNA indicates good reactivity and the ability to inhibit the growth of cancer cells. Overall, the study successfully elucidated the nucleophilic substitution mechanism of platinum(IV) nitrogen mustard and cyclophosphamide with DNA-guanine(s). Platinum(IV) nitrogen could be used to treat cancer as same as cyclophosphamide.

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Author Biographies

L.M. Nguyen, Nguyen Chi Thanh High School, Ho Chi Minh city

I'm MSc. in Theoretical and Physical Chemistry in 2016 and have been working at Nguyen Chi Thanh High School, Vietnam
I have presented at several national conferences on catalysis and adsorption in Vietnam. Received multiple awards for mentoring high school students in scientific research in the field of chemistry.
My current research interests include catalytic chemistry, environmental chemistry, computational chemistry, and chemistry teaching methodologies. I am associated with national conferences on chemistry education and catalysis.

T.P. Pham, An Giang University, Vietnam National University

He received his D.Sc. in Theoretical and Physical Chemistry in 2010. He is currently working in the Pedagogical Department at An Giang University, Vietnam National University, Vietnam. He has presented at several national conferences and has received multiple awards for supervising students in scientific research.

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Published

2026-01-01

How to Cite

Pham, G. P., Nguyen, M. L., & Pham, P. T. (2026). Investigation of a reaction path between platinum(IV) nitrogen mustard hybrid drug and DNA-guanine by B3LYP-SDD/DFT method. INTERNATIONAL RESEARCH JOURNAL OF CHEMISTRY, 49, 01–20. Retrieved from https://petsd.org/ojs/index.php/irjc/article/view/1874

Issue

Vol. 49 (2026): 1ST JANUARY 2026... ISSN 2321 – 2845 (Online)......ISSN 2321 – 3299 (Print)

Section

Research Paper

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