Recent Advancements in Bismuth Complexes: Computational Strategies for Biological Activities

Bismuth (Bi) and its compounds are generally recognized for their biological safety and non-toxicity, making them highly valuable for the large-scale synthesis of various Bi-based complexes for their use in diverse biological applications. Bi drugs are among the few antimicrobial agents that have not developed drug resistance and have a synergistic effect with antibiotics. Studies have established that the biological activities of Bi complexes are influenced by the properties and positions of the substituted groups on ligand. Even slight modifications have profound effects on their efficacy. Computational methods, such as Density Functional Theory (DFT) and Molecular Docking (MD) offer a greener approach and provide detailed information into the structure, stability, and reactivity of compounds. This review presents insights into the factors influencing the biological activity of Bi complexes through computational techniques.