Vibrio vulnificus is the leading cause of seafood‐related fatality in the USA leading to more than 50% fatality. The fatty acid metabolism is regulated by the FadR protein in V. vulnificus. FadR mutants are unable to cause skin lesions and systemic liver infection in mice, symptoms that are typically observed when mice are infected with wild type V. vulnificus. Therefore, we hypothesize that inhibiting FadR could be used as a method to prevent and/or treat infection of mammalian hosts infected. The goal of present investigation involved discovery of some bacterial protein inhibitors, which ultimately cause the bactericidal effect. This was attempted by identifying certain metabolic processes or functions within the bacterial cell that, if inhibited, could slow growth, interrupt gene expression, or inhibit protein function. We screened the two furan containing compounds; methyl 3-((6R)-4-((R,E)-3-methylpent-1-en-1-yl)-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-6-yl)propanoate (1) and based (5aR,7S,8R,9aR)-7-isopentyl-8-methoxy-5a,6,7,8,9,9a-hexahydronaphtho[2,1-b]furan (2) as FadR inhibitor utilizing in silico molecular docking method using the Maestro 9.1 software. The present study indicated that both the furan based inhibitors 1 and 2 were found to be potent FadR antagonists. The Glide score of compound 1 and 2 were observed to be -12.57 and –10.20, respectively. Both the compounds demonstrated the formation of hydrogen bonds via oxo-group of the furan moiety with the amino acid residue Asp145. Compound 1 showed π-π stacking interactions with Phe180 and Tyr172 whereas amino acid residue Arg105 made π-cation interaction for both the inhibitors. The research provided a direction for the rational design of anti-microbial inhibitors by aiming the molecular protein targets.
Loading....