The present research deals with Maestro 9.1 assisted in-silico molecular docking exploration of anti-bacterial activity of the two macrolactin compounds; (R,E)-(3Z,5E,8S,9E,11Z,14R,16R,17E,19Z,24R)-14,16-dihydroxy-24-methyl-2-oxooxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl-5-hydroxyhept-3-enoate (1) and (R)-(3Z,5E,7S,9E,11Z,14R,16R,17E,19Z,24S)-14,16-dihydroxy-24-methyl-2-oxooxacyclotetracosa-3,5,9,11,17,19-hexaen-7-yl-6-(4-acetylphenyl)-5-hydroxyhexanoate (2) against the most common and primitive microorganism, Escherichia coli (E. coli) by inhibiting the molecular target fatty acid metabolism regulator protein (FadR) (PDB ID: 1H9G). Inhibition of this bacterial transcription factor stops the coordinated machinery that promotes fatty acid beta-oxidation and enzyme expression in fatty acid biosynthesis process. This ultimately leads to protein function inhibition, slows the growth, and eventually causes the fatal death of E. coli bacteria. The macrolactin compounds expressed potent interaction with the biological target FadR. From the study, compound 2 was observed to be the most active candidate that interacts better with the enzyme active site. The results presented a good correlation between the IFD binding scores and the inhibitory activity of compounds. The results concluded that these macro-structures will inhibit the FadR in a better way and may open several new avenues for designing better metabolic inhibitors in future for combating bacterial infections.
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