In silico evaluation of the antimicrobial potentials of soluble bioactive compounds derived from Weissella ciberia metabolites.

Abstract

Weissella species are a group of lactic acid bacteria gaining rapid popularity as a result of discoveries centered on their biotechnological properties. In this study, an in silico approach was imbibed to investigate the antimicrobial potentials of metabolites of Weissella ciberia . Soluble compounds of W. ciberia were subjected to High Performance Liquid Chromatographic (HPLC) analysis and the inherent metabolites were identified. In order to evaluate their antimicrobial potentials against Escherichia coli and Shigella flexneri , the identified metabolites of W. ciberia were further subjected to geometry optimization of compound structures, ligand/receptor preparation, docking calculations and docking simulations. The HPLC identified metabolites from W. ciberia were atropoine, gallic acid, naringinin, caffeine, maleic acid, saponin and glutathione. The results of the in silico analysis showed binding affinities of the metabolites against the target microorganisms at a range of ˗4.6 to 10.7 Kcal/mol. Among metabolites, the highest binding affinity was observed in saponin against E. coli and S. flexneri at scores of ˗9.7 Kcal/mol and ˗10 Kcal/mol respectively. Binding affinities against E. coli and S. flexneri were also observed in naringinin at binding scores of ˗7.8 Kcal/mol and ˗8.5 Kcal/mol respectively. The scores obtained in this study predicts strong antimicrobial potentials that were comparable to those of conventional antibiotics such as ciprofloxacin and meropenem. Hence, the antimicrobial activities of metabolites of W. ciberia could be harnessed further for their potential in drug sensitivity against multiple-drug resistant pathogenic microbes. KEYWORDS : Bioactive, metabolites, fermentate, in silico and binding affinity. DOI: 10.7176/JNSR/14-12-06 Publication date: October 30 th 2023