title: Purification, characterization, and in vitro activity of 2,4-Di-tert-butylphenol from Pseudomonas monteilii PsF84: conformational and molecular docking studies.
abstract: 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-butylphenol) produced by P. monteilii PsF84 that can be a potent inhibitor of β-tubulin of F. oxysporum.
authors.affiliation: Agronomy and Soil Science Division, ‡Biotechnology Division, #Chemical Sciences Division, and ⊥Crop Protection Division, CSIR-Central Institute of Medicinal and Aromatic Plants , Lucknow 226015, India.
authors.forename: Seema
authors.initials: S
authors.lastname: Dharni
authors.lastname: Sanchita
authors.forename: Anupam
authors.initials: A
authors.lastname: Maurya
authors.forename: Abdul
authors.initials: A
authors.lastname: Samad
authors.forename: Santosh Kumar
authors.initials: SK
authors.lastname: Srivastava
authors.forename: Ashok
authors.initials: A
authors.lastname: Sharma
authors.forename: Dharani Dhar
authors.initials: DD
authors.lastname: Patra
mesh_terms: D000975:Antioxidants / Q000737:chemistry / Q000302:isolation & purification / Q000378:metabolism / Q000494:pharmacology*; D005659:Fungicides, Industrial / Q000737:chemistry / Q000302:isolation & purification / Q000378:metabolism / Q000494:pharmacology*; D005670:Fusarium / Q000187:drug effects / Q000254:growth & development; D007194:India; D008024:Ligands; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D058889:Molecular Typing; D010636:Phenols / Q000737:chemistry / Q000302:isolation & purification / Q000378:metabolism / Q000494:pharmacology*; D011549:Pseudomonas / Q000737:chemistry* / Q000145:classification / Q000254:growth & development / Q000302:isolation & purification; D012988:Soil Microbiology; D013633:Tanning; D014404:Tubulin / Q000737:chemistry / Q000378:metabolism; D050257:Tubulin Modulators / Q000737:chemistry / Q000302:isolation & purification / Q000378:metabolism / Q000494:pharmacology*; D064091:Waste Disposal Facilities
chemical_list: D000975:Antioxidants; D005659:Fungicides, Industrial; D008024:Ligands; D010636:Phenols; D014404:Tubulin; D050257:Tubulin Modulators; C056559:2,4-di-tert-butylphenol
keywords: 2, 4-di-tert-butylphenol; Fusarium oxysporum; Pseudomonas monteilii; docking; molecular modeling; β-tubulin