Abstract
[Display omitted]
•Complex mechanism of L. plantarum strains in CLA production.•Computational / In-silico studies for comparison of genes and active site residues.•Analysis of various physiochemical properties of selected L. plantarum strains with LA.
Lactiplantibacillus is among the most extensively studied bacterial specie belonging to the genus Lactobacillus with proven probiotic and health promoting effects. These beneficial effects are generally strains specific but the underlying molecular mechanisms are still not fully understood. Dissecting the determinants behind probiotic topographies of this bacterium is of particular interest since it would help select strains that stand the best chance of success in clinical trials and potential industrial applications. In the current study, we have compared the oleate hydratase phylogeny of seven selected strains of L. plantarum on the basis of their sequence, physiochemical properties and 3D structures. All the strains were assessed on molecular level visualization to find out the active site residues which take part in binding with linoleic acid (LA) at the time of interactions. From the whole genome sequences, the genes responsible for conjugated linoleic acid (CLA) production were identified by Venn diagrams. Identified genes were further compared phylogenetically by MEGA X and physiochemical parameters were analyzed by utilizing ExPaSy-Protparam. The genes were further analyzed for the secondary structures using PSIPRED and tertiary structure was generated by trRosseta and SWISS-MODEL. For the analysis of molecular interactions, LA was used as a ligand and the docking was performed using AutoDock Vina. The phylogenetic analysis showed a close phylogeny of the strains with publicly available genomes. The best interaction energy with LA was observed as −6.7 kcal/mol. The bacteria perform an important role in the CLA production through LA metabolism. Oleate hydratase genes are involved in the complex mechanism of the saturated conversion of LA in to CLA. The current study provides further insights for CLA production by different strains of L. plantarum. There is an excellent opportunity for future studies to investigate different CLA production mechanisms in different bacterial strains.