Evaluating the anti-gut dysbiotic potential of bioactive primary metabolites derivatives from

Introduction: Intestinal dysbiosis is a disorder of the gut microbiome, characterized by a loss of equilibrium between the microorganisms found in the gastrointestinal tract and their hosts. It leads to metabolic changes in both the gut and in the body's inflammatory response, and adversely affects the epithelial cells that line the intestines. This article aimed to study the mechanisms whereby three metabolites, produced from Methods: Using a variety of in-silico methods, including ADMET modeling and prediction, docking of two target proteins, Fatty Acid-Binding Protein 4 (FABP4) and B-Raf Proto-Oncogene, Serine/Threonine Kinase (BRAF), and molecular normal mode analysis and network pharmacology, we investigated the potential interaction of these compounds. Dynamics simulation was performed using GROMACS (2019.2) and GROMOS96 (43a1) force fields. Results and discussion: ADMET indicates good oral absorption, moderate ability to dissolve in your intestinal tract (lipophilicity), and low toxicity when consumed. Additionally, molecular docking techniques indicated that metabolite-protein binding is stable via primarily hydrophobic bonds, hydrogen bonds, and all have similar binding energies in the range of -5.1 to -6.2 kcal/mol. Normal mode analysis and dynamic simulation confirmed that the metabolite-protein complexes were stable. Network pharmacology studies suggest that the use of Conclusion: This work demonstrates the protective potential against intestinal dysbiosis of primary metabolites of