Anti-Bacterial Attributes of Phytochemicals from Bougainvillaea spectabilis: Computational Approach

Background: The escalating issue of antibiotic resistance has spurred research into alternative antimicrobial agents, including phytochemicals from various plant sources. Bougainvillaea spectabilis, a plant renowned for its medicinal properties, is attracting attention for its potential antibacterial attributes. Materials and Methods: This study employs a computational approach to investigate the antibacterial potential of B. spectabilis phytochemical compounds derived from OSADHI and IMPPAT databases. Using advanced computational tools, we systematically screened and analyzed the phytochemical constituents of B. spectabilis for their ability to inhibit bacterial growth. An effective drug like phytochemicals screened by SwissADME and its target was identified. The molecular structure of quercetin was subjected to virtual docking experiments with bacterial target protein, single strand DNA binding protein. The binding affinity and interaction were assessed to predict the likelihood of antibacterial activity. To predict the possibility of antibacterial activity, the binding affinity and interaction were evaluated. Results: Several phytochemicals with antibacterial properties were discovered in our study. The binding affinity of quercetin was -6.81 kcal/mol, and it performs critical roles in bacterial growth and survival. This computational analysis sheds light on the possible antibacterial effects of phytochemicals derived from B. spectabilis. The results demonstrated additional experimental validation as well as the synthesis of novel antibacterial agents obtained from natural sources. Conclusion: This research contributes to ongoing efforts to prevent antibiotic resistance and lays the path for the identification of novel therapeutic alternatives to address bacterial infections by leveraging the power of computational tools.