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- ISSN: 2456-866X
Aprajita Gaur
International Journal of Chemistry, Mathematics And Physics(IJCMP), Vol-9,Issue-4, October - December 2025, Pages 1-7 , 10.22161/ijcmp.9.4.1
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Article Info: Received: 29 Aug 2025; Received in revised form: 26 Sep 2025; Accepted: 01 Oct 2025; Available online: 06 Oct 2025
The need for innovative approaches in drug development is underscored by the increasing compromise in the efficacy of conventional antimicrobial agents due to the increased rise of resistance. Metal-drug complexes (MDCs), created by coordinating medicinal molecules with transition metals such as iron, copper, zinc, and silver, are a promising way to increasing antibacterial activity via several mechanisms. This paper presents a theoretical assessment of the impact of metal coordination on pharmacological behavior, based on coordination chemistry concepts and bioinorganic frameworks. It focuses on variations in solubility, stability, membrane permeability, and target affinity. Mechanistic pathways encompass the regulation of drug pharmacokinetics via enhanced metabolic stability and controlled release, the promotion of charge transfer that improves interaction with microbial membranes, and the inhibition of enzymes through competitive chelation of essential metal cofactors. Computational approaches such as density functional theory (DFT), ligand field theory, molecular docking, and thermodynamic simulations are highlighted for their importance in predicting the structural, electrical, and binding properties of MDCs. These methodologies allow for a structured design approach by simulating interactions between microbial targets and metal ions in physiological situations, leading the development of selective and effective antibacterial treatments. Chelation by endogenous competitors is reversible, supporting microbial specificity. Theoretical models indicate that MDCs may function as slow-release formulations and exhibit broad-spectrum antimicrobial activity, especially against resistant strains that contain distinct metalloenzyme cofactors. This conceptual framework provides a foundation for the expeditious experimental validation and targeted drug development in antimicrobial research, positing metal coordination chemistry as a versatile platform to circumvent the shortcomings of conventional antibiotics in addressing antimicrobial resistance. The synergistic application of mechanistic understanding and computational design provides an enormous avenue for the discovery of novel metallo-antimicrobials with improvements in therapeutic properties.
