Bismuth and its compounds are generally recognized for their biological safety and non-toxicity, making them highly valuable for large-scale synthesis of various bismuth-based complexes for their use in diverse biological applications. Bismuth complexes have shown promising antiviral, antifungal, antibacterial, antileishmanial, and anticancer properties. Notably, bismuth drugs are among the few antimicrobial agents that have not developed drug resistance and have a synergistic effect with antibiotics. Studies have explored that the biological activity of bismuth-containing compounds is closely related to the type of ligand and the geometry of the complex, emphasizing the importance of these factors in drug development. The biological activities of the resulting bismuth complexes are often influenced by the properties and positions of the substituted groups on ligand, indicating that even slight modifications can have profound effects on their efficacy. Computational studies provide a detailed insight for understanding the structure, stability, and reactivity of compounds, which can be difficult to achieve only through experimental methods. By utilizing computational methods like DFT and molecular docking, we can predict how ligands will interact with different drug targets. This approach makes it easier to design and develop more effective compounds for various applications. In this study, we present several factors that can influence the optimization of geometry, vibrational frequencies, HOMO and LUMO energies, quantum chemical parameters, as well as biological activities for the ligand and its bismuth complexes.