Chemical Review and Letters

A computational insight into structural analysis and electronic properties of altretamine anticancer drug complexed with group IIA (Mg2+, Ca2+) metal ions, quasi‑metal (Si2+, Ge2+) ions, and transition metal (Fe2+, Zn2+) ions

Document Type : Research Article

Authors

Fahimeh Alirezapour
Kourosh Bamdad
Marjan Jokar
Azadeh Khanmohammadi

Department of Chemistry, Payame Noor University (PNU), P.O.Box 19395-4697, Tehran, Iran

https://doi.org/10.22034/crl.2026.561943.1740
Abstract
In the current study, density functional theory (DFT/ωB97XD) is used to investigate the cation–π interactions in complexes of Altretamine-M (M = Fe2+, Zn2+, Si2+, Ge2+, Mg2+, and Ca2+) in the gas phase and solution. Overall, metals contribute to drug interactions through coordination chemistry, redox activity, enzyme modulation, metabolic transformations, and impacts on pharmacokinetics and pharmacodynamics. Metals as drug components or through metal ion interactions can also affect drug solubility, stability, and delivery, influencing absorption and bioavailability. The results display that the binding strength in the gas phase is higher than in the solution phase. The chemical bonding properties and population analysis of the structures are evaluated using the atoms in molecules (AIM) and natural bond orbital (NBO) analyses. According to the obtained results, all the cation-π interactions in the studied complexes have a closed-shell nature. The aromaticity of the complexes is assessed using two widely recognised indices, which facilitate detailed evaluation of the electronic structure and aromatic character of the molecules. The NMR analysis is performed to calculate some coupling constants and nitrogen shielding tensors in the complexes. Finally, the electronic properties of structures are estimated using different conceptual DFT parameters.

Graphical Abstract

A computational insight into structural analysis and electronic properties of altretamine anticancer drug complexed with group IIA (Mg2+, Ca2+) metal ions, quasi‑metal (Si2+, Ge2+) ions, and transition metal (Fe2+, Zn2+) ions

Keywords

Altretamine
DFT
AIM
NBO
NMR
Aromaticity indices

Subjects

Chemical Review and Letters
Volume 9, Issue 2 - Serial Number 2
March and April 2026
Pages 209-222

  • Receive Date 24 November 2025
  • Revise Date 25 December 2025
  • Accept Date 25 January 2026

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