Study of therapeutic potentials of Spathodea campanulata compounds against microbial infections

Abstract

Computer-aided drug design (CADD) has significantly advanced drug discovery by utilising computational methods tostreamline the identification of potential drug candidates. This study investigates six proteins as potential antibacterialtargets: E. coli dihydropteroate synthase, Beta-Ketoacyl-Acyl Carrier Protein Synthase III, Penicillin Binding Protein 4,Tyrosyl-tRNA synthetase, Dihydrofolate reductase, and Chitin synthase 1. Docking computations demonstrated thetherapeutic potential of phytocompounds from Spathodea campanulata against these targets. Notable findings include highbinding affinities and numerous hydrogen bond interactions, as illustrated in Figures 1-8. The strong inhibitory propertiesobserved indicate significant potential for these compounds in antimicrobial applications, corroborating previous studies onthe bioactive compounds of Spathodea campanulata. Hydrogen bonds and hydrophobic interactions were essential instabilising ligands at target sites, significantly impacting binding affinities and molecular interactions. The MMGBSAcalculations, which incorporate these interactions, provided accurate estimates of binding free energy, reinforcing thereliability of CADD in predicting ligand-receptor interactions. This study also emphasised the importance of theseinteractions in determining protein-ligand binding strength, highlighting their role in predicting overall binding affinity.Additionally, Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) profiling was crucial in evaluating thepharmacokinetic properties of these compounds. Ellagic acid emerged as the only compound passing multiple drug-likenessrules, despite showing moderate absorption and potential toxicity risks. This study underscores the utility of CADD in drugdiscovery, providing a transformative approach that combines computational methodologies with traditional techniques andoffers valuable insights into molecular interactions and potential mechanisms of action.