National Academy of Agricultural Sciences (NAAS)
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PRINT ISSN : 2319-7692
Online ISSN : 2319-7706 Issues : 12 per year Publisher : Excellent Publishers Email : editorijcmas@gmail.com submit@ijcmas.com Editor-in-chief: Dr.M.Prakash Index Copernicus ICV 2018: 95.39 NAAS RATING 2020: 5.38 |
Bacterial short-chain fatty acids (SCFAs) are increasingly recognized as microbial metabolites capable of modulating host cellular and inflammatory pathways. However, their potential interactions with proteins involved in vascular remodeling remain incompletely characterized. This study aimed to investigate the potential molecular interactions between selected bacterial SCFAs and key proteins associated with vascular remodeling using an integrated in silico approach. Vascular-remodeling- and immune-response-associated proteins were analyzed using the STRING database to construct a protein–protein interaction (PPI) network with a confidence score threshold of 0.700. Gene Ontology (GO) enrichment analysis was performed with an FDR threshold of <0.05 to identify significantly represented biological processes. Key vascular-remodeling-associated proteins identified from the network were subsequently subjected to molecular docking with acetate, propionate, butyrate, and valerate using the AutoDock Vina scoring function through the SwissDock interface. The PPI network revealed extensive functional interactions among proteins involved in inflammation, endothelial function, extracellular matrix organization, angiogenesis, and cytoskeletal dynamics. Gene ontology (GO) enrichment analysis predominantly highlighted biological processes related to inflammatory responses, leukocyte migration and extravasation, endothelial–leukocyte adhesion, and innate immune responses. Molecular docking demonstrated negative predicted binding energies for most SCFA–protein combinations. Butyrate and valerate generally exhibited more favorable docking scores than acetate and propionate. The strongest predicted interaction was observed between valerate and FLT1 (−4.178 kcal/mol), followed by valerate–MYH10 (−3.800 kcal/mol), valerate–ACVRL1 (−3.762 kcal/mol), and valerate–VEGFA (−3.706 kcal/mol). The findings suggest potential molecular interactions between bacterial SCFAs and proteins involved in vascular remodeling, particularly those associated with angiogenesis, extracellular matrix regulation, and cytoskeletal organization. These key findings could be further investigated through experimental studies to elucidate the potential mechanisms underlying the microbiota–metabolite–vascular axis.
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