In Silico Evaluation of Antibacterial Potential of Ceiba Pentandra (L.) Gaertn. Phytoconstituents Against Skin Infection-associated Pathogens

In particular, the emergence of multidrug-resistant (MDR) bacterial pathogens has complicated the management of skin and wound infections and has increased the need for alternative sources of antibacterial molecules. The plant Ceiba pentandra (L.) Gaertn., is one of the notable members of the family Malvaceae, and has been traditionally used for several of its ethnomedicinal properties, including management of skin infections. The present study aimed to explore the in silico antibacterial potential against E. coli and S. aureus . Physicochemical and drug-likeness assessments were performed on phytoconstituents obtained with C. pentandra from the IMPPAT database. Computational platforms were used to predict ADMET and toxicity profiles. The Lipinski RO5-compliant compounds were further investigated for molecular docking against E. coli DNA gyrase (PDB ID: 1KZN) and S. aureus DNA gyrase (PDB ID: 3G7B). Among the compounds, kaempferol showed the best binding with predicted binding energies of -8.0 kcal/mol and -7.8 kcal/mol with E. coli DNA gyrase and S. aureus DNA gyrase, respectively. The results indicated that C. pentandra contains phytoconstituents with potential for strong interactions with bacterial DNA gyrase, with kaempferol as the most notable constituent. The study provides a computational basis for future study of C. pentandra- derived compounds against bacterial pathogens associated with skin infections.