Purification, characterization, and in vitro activity of 2,4-Di-tert-butylphenol from Pseudomonas monteilii PsF84: conformational and molecular docking studies.

A novel strain of Pseudomonas monteilii, PsF84, was isolated from tannery waste soil from Jajmau, Kanpur, India. 16S rRNA gene sequence phylogenetic analysis confirmed the taxonomic affiliation of PsF84 as P. monteilii. An antifungal volatile organic compound (VOC) active against hyphal growth of Fusarium oxysporum (CIMAP-IMI-357464) in vitro was isolated from strain PsF84 by using chromatographic techniques. The molecular formula of the antifungal VOC was deduced to be C14H22O by EI-MS and 1D and 2D NMR spectral analysis. 2,4-Di-tert-butylphenol was found to be effective against an agriculturally important fungus, namely, F. oxysporum, in inhibiting spore germination and hyphal growth. Molecular docking analysis of 2,4-di-tert-butylphenol with β-tubulin further validated the potential of β-tubulin binding in F. oxysporum. Two residues of β-tubulin protein, HIS 118 and THR 117, showed hydrogen binding with ligand. To the authors’ knowledge, this is the first report of antifungal VOC (2,4-di-tert-butylphen...