Computational studies of metallodrugs

Platts, James A. ORCID: https://orcid.org/0000-0002-1008-6595 and Turner, Matthew 2025. Computational studies of metallodrugs. Maréchal, Jean-Didier, ed. Computational Bioinorganics: From Description to Prediction, Vol. 183. Wiley, pp. 179-194. (10.1002/9781119415152.ch09)

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Abstract

This chapter reviews the major computational approaches used to investigate the structure, reactivity, and biomolecular interactions of metallodrugs, with emphasis on platinum-based anticancer agents. Quantum mechanical (QM) methods—particularly density functional theory—are highlighted as the primary tools for characterizing metal–ligand bonding, reaction pathways, and solvation effects. Extensions to biological systems are explored through QM studies of metal binding to nucleobases, amino acids, peptides, and amyloid-β. Hybrid QM/MM approaches are shown to enable more realistic modelling of drug–biomolecule interactions, while classical molecular mechanics and molecular dynamics provide insight into larger-scale structural dynamics, provided that careful parameterization of metal centres is used. The chapter also surveys the emerging application of docking and QSAR methods to metallodrugs, noting challenges associated with coordination chemistry. Overall, the work demonstrates how computational modelling aids mechanistic understanding and design of metal-based therapeutics.

Item Type:	Book Section
Date Type:	Publication
Status:	Published
Schools:	Schools > Chemistry
Publisher:	Wiley
ISBN:	9781119415138
ISSN:	0190-7409
Last Modified:	02 Mar 2026 13:30
URI:	https://orca.cardiff.ac.uk/id/eprint/185378

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