In-Silico and In-Vitro Assessment of Selected Fatty Acids against Vibrio Spp..

Abstract

INTRODUCTION: Vibrio spp. is a zoonotic pathogen that can cause mild or fatal infection in human and animals. The overuse of antibiotics has led to increasing antimicrobial resistance (AMR). Fatty acids (FAs) offer a potential alternative due to their broad-spectrum antibacterial activity. Hence, this study aimed to investigate the anti-Vibrio effects of oleic acid (OA), lauric acid (LA), palmitic acid (PA), and stearic acid (SA) through in-vitro and in-silico approaches. MATERIALS AND METHODS: Molecular docking was performed using PyRx against 21 receptors belonging to Vibrio spp. retrieved from the Protein Data Bank (PDB) for in-silico investigation. To validate the findings, LA, OA, PA and SA were experimentally tested. Minimum Inhibitory Concentration (MIC) and Minimum Bactericidal Concentration (MBC) assays were conducted in-vitro against Vibrio alginolyticus and Vibrio parahaemolyticus. RESULTS: Molecular docking results revealed that OA exhibited the lowest binding energy (min=-7.2, mean=-4.8). OA also showed the second-highest number of hydrogen bond interactions and ranked third in van der Waals interactions. FAs demonstrated significantly stronger affinity (p<0.05) to proteins related to toxin production, nutrient acquisition, and quorum sensing. In-vitro assays aligned with in-silico where OA had the lowest MIC (125 µg/mL) against both V. alginolyticus and V. parahaemolyticus and exhibited bactericidal activity against V. alginolyticus at 500 µg/mL. CONCLUSION: Therefore, OA is a promising anti-Vibrio agent that might regulate environmental sensing and interaction with small molecules. The receptors 3MRU, 3WPW, 3A57 and 3X0T, matched in-vitro results and could be used in the design of new treatments for vibriosis.