Metal cations are key players in a plethora of essential biological processes. Over the course of evolution specific biological functions have been bestowed upon two dozen of (biogenic) metal species, some of the most frequently found being sodium, potassium, magnesium, calcium, zinc, manganese, iron, and copper. On the other hand, there is a group of less studied abiogenic metals like lithium, strontium and gallium that possess not known functions in living organisms, but, by mimicking the native ions and/or competing with them for binding to key metalloenzymes, may exert beneficial effect on humans in particular medical conditions. This review summarizes and critically examines the mechanisms of gallium's therapeutic action in anticancer and antibacterial therapies by exploiting the tools of molecular modeling and experimental biochemistry. These approaches allow for identifying key factors for Ga³⁺ beneficial effect such as the electrostatic interactions with the protein ligands, substrates or bacterial siderophores, intramolecular hydrogen bond formation, and pH and dielectric properties of the medium. Several intriguing questions concerning the gallium competition with the native ferric ion have found their answers.

金属阳离子是众多基本生物过程中的关键参与者。在进化过程中，特定的生物学功能被赋予了两打（生物）金属物种，其中一些最常见的是钠、钾、镁、钙、锌、锰、铁和铜。另一方面，有一组研究较少的非生物金属，如锂、锶和镓，它们在生物体中具有未知的功能，但通过模仿天然离子和/或与它们竞争与关键金属酶的结合，可能会发挥在特定医疗条件下对人类产生有益影响。本综述通过利用分子建模和实验生物化学工具，总结并批判性地研究了镓在抗癌和抗菌疗法中的治疗作用机制。³⁺有益效果，例如与蛋白质配体、底物或细菌铁载体的静电相互作用、分子内氢键的形成以及介质的 pH 值和介电特性。关于镓与天然三价铁离子竞争的几个有趣问题已经找到了答案。