title: Catalytic Interactions and Molecular Docking of Bile Salt Hydrolase (BSH) fromL. plantarumRYPR1 and Its Prebiotic Utilization.
abstract: Prebiotics are the non-digestible carbohydrate, which passes through the small intestine into unmetabolized form, reaches the large intestine and undergoes fermentation by the colonic bacteria thus; prebiotics stimulate the growth of probiotic bacteria. Further, bile salt hydrolase (BSH) is an enzyme that catalyses the deconjugation of bile salt, so it has enormous potential toward utilizing such capability ofLactobacillus plantarumRYPR1 toward detoxifying through BSH enzyme activity. In the present study, six isolates ofLactobacilluswere evaluated for the co-aggregation assay and the isolateLactobacillus plantarumRYPR1 was further selected for studies of prebiotic utilization, catalytic interactions and molecular docking. The prebiotic utilization ability was assessed by using commercially available prebiotics lactulose, inulin, xylitol, raffinose, and oligofructose P95. The results obtained revealed that RYPR1 is able to utilize these probiotics, maximum with lactulose by showing an increase in viable cell count (7.33 ± 0.02 to 8.18 ± 0.08). In addition, the molecular docking of BSH fromLactobacillus plantarumRYPR1 was performed which revealed the binding energy -4.42 and 7.03 KJ/mol. This proves a considerably good interactions among BSH and its substrates like Taurocholic acid (-4.42 KJ/mol) and Glycocholic acid (-7.03 KJ/mol). These results from this study establishes thatLactobacillus plantarumRYPR1 possesses good probiotic effects so it could be used for such applications. Further, molecular dynamics simulations were used to analyze the dynamic stability of the of modeled protein to stabilize it for further protein ligand docking and it was observed that residues Asn12, Ile8, and Leu6 were interacting among BSH and its substrates, i.e., Taurocholic acid and Lys88 and Asp126 were interacting with Glycocholic acid. These residues were interacting when the docking was carried out with stabilized BSH protein structure, thus, these residues may have a vital role in stabilizing the binding of the ligands with the protein.
authors.affiliation: Enzyme Technology and Protein Bioinformatics Laboratory, Department of Microbiology, Maharshi Dayanand University Rohtak, India.
authors.forename: Ruby
authors.initials: R
authors.lastname: Yadav
authors.affiliation: Enzyme Technology and Protein Bioinformatics Laboratory, Department of Microbiology, Maharshi Dayanand University Rohtak, India.
authors.forename: Puneet K
authors.initials: PK
authors.lastname: Singh
authors.affiliation: Division of Dairy Microbiology, Indian Council of Agricultural Research (ICAR) - National Dairy Research Institute (NDRI)Karnal, India; College of Dairy Science and Technology, Guru Angad Dev Veterinary and Animal Sciences UniversityLudhiana, India.
authors.forename: Anil K
authors.initials: AK
authors.lastname: Puniya
authors.affiliation: Enzyme Technology and Protein Bioinformatics Laboratory, Department of Microbiology, Maharshi Dayanand University Rohtak, India.
authors.forename: Pratyoosh
authors.initials: P
authors.lastname: Shukla
keywords: Glycocholic acid; Lactobacillus plantarum; bile salt hydrolase (BSH); molecular docking; prebiotic utilization; probiotics