Metal-Based Anticancer Drugs: Integrating Pharmaceutical Perspectives with DFT-Based Quantum Chemical Topology (QTAIM and ELF)
7 affiliations
- 1Department of Pharmaceutics, College of Pharmacy, University of Alkafeel, Najaf 61001, Iraq
- 2Al-Kafeel Center for Medical and Pharmaceutical Research, University of Alkafeel, Najaf 61001, Iraq
- 3Pharmacological and Diagnostic Research Centre, Faculty of Pharmacy, Al-Ahliyya Amman University, Amman 19111, Jordan
- 4Faculty of Health Sciences, American University of Madaba, Madaba 11821, Jordan
- 5Faculty of Pharmacy and Medical Sciences, University of Petra, Amman 11196, Jordan
- 6Australasian Nanoscience and Nanotechnology Initiative (ANNI), Monash University, Clayton, VIC 3800, Australia
- 7Faculty of Pharmaceutical Sciences, UCSI University, Kuala Lumpur 56000, Malaysia
Abstract
Anticancer metal drugs are presented with mechanistically different opportunities in therapeutic use that are not limited by conventional organic chemotherapeutics. Molecular structure not only regulates their clinical behaviour but also their electronic structure, coordination dynamics and metal speciation in complex biological conditions. Rational design of such agents is, nevertheless, a challenging task, even with the long-term interest given, because standard structure–activity relationships are not that effective at revealing such attributes. This review critically studies metal-based anticancer therapeutics in an integrated framework, with a combination of pharmaceutical sciences, density functional theory (DFT), and quantum chemical topology. Following the analysis of significant classes of platinum and non-platinum metal complexes in a structure–reactivity–limitation perspective, the main aspects of pharmacology, such as pharmacokinetics, cellular absorption, resistance, and toxicity, are discussed. The importance of DFT in the explanation of electronic structure is evaluated in addition to the conceptualisations and uses of the Quantum Theory of Atoms in Molecules and the Electron Localisation Function. The focus is on topology-supported relationships between structures and activities that can be integrated into pharmacological results according to electronic and topological measures. Through applications of computational and pharmaceutical knowledge, this review suggests a mechanistically based, multidisciplinary approach to the rational design of next-generation metal-based anticancer drugs.
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BibTeX
@article{alsahlawi2026metalbased,
title = {{Metal-Based Anticancer Drugs: Integrating Pharmaceutical Perspectives with DFT-Based Quantum Chemical Topology (QTAIM and ELF)}},
author = {Farah Al-Sahlawi and Ali Al-Samydai and Ahlam Hussein Hassan and Amal Mayyas and Mayyas Al-Remawi and Hayder Abdulhussein Shakir and M. R. Mozafari and Marwan Abdelmahmoud Abdelkarim Maki},
journal = {International Journal of Molecular Sciences},
year = {2026},
month = oct,
doi = {10.3390/ijms27219748},
url = {https://www.mdpi.com/1422-0067/27/21/9748},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Metal-Based Anticancer Drugs: Integrating Pharmaceutical Perspectives with DFT-Based Quantum Chemical Topology (QTAIM and ELF)
AU - Farah Al-Sahlawi
AU - Ali Al-Samydai
AU - Ahlam Hussein Hassan
AU - Amal Mayyas
AU - Mayyas Al-Remawi
AU - Hayder Abdulhussein Shakir
AU - M. R. Mozafari
AU - Marwan Abdelmahmoud Abdelkarim Maki
PY - 2026
DA - 2026/10/30
JO - International Journal of Molecular Sciences
DO - 10.3390/ijms27219748
UR - https://www.mdpi.com/1422-0067/27/21/9748
AB - Anticancer metal drugs are presented with mechanistically different opportunities in therapeutic use that are not limited by conventional organic chemotherapeutics. Molecular structure not only regulates their clinical behaviour but also their electronic structure, coordination dynamics and metal speciation in complex biological conditions. Rational design of such agents is, nevertheless, a challenging task, even with the long-term interest given, because standard structure–activity relationships are not that effective at revealing such attributes. This review critically studies metal-based anticancer therapeutics in an integrated framework, with a combination of pharmaceutical sciences, density functional theory (DFT), and quantum chemical topology. Following the analysis of significant classes of platinum and non-platinum metal complexes in a structure–reactivity–limitation perspective, the main aspects of pharmacology, such as pharmacokinetics, cellular absorption, resistance, and toxicity, are discussed. The importance of DFT in the explanation of electronic structure is evaluated in addition to the conceptualisations and uses of the Quantum Theory of Atoms in Molecules and the Electron Localisation Function. The focus is on topology-supported relationships between structures and activities that can be integrated into pharmacological results according to electronic and topological measures. Through applications of computational and pharmaceutical knowledge, this review suggests a mechanistically based, multidisciplinary approach to the rational design of next-generation metal-based anticancer drugs.
SN - 1422-0067
ER -