Isolation, Characterization, Genome Annotation, and Evaluation of Tyrosinase Inhibitory Activity in Secondary Metabolites of Paenibacillus sp. JNUCC32: A Comprehensive Analysis through Molecular Docking and Molecular Dynamics Simulation

A potential strain, sp. JNUCC32, was isolated and subjected to whole-genome sequencing. Genome functional annotation revealed its active metabolic capabilities. This study aimed to investigate the pivotal secondary metabolites in the biological system. Fermentation and extraction were performed, res...

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Published in:International journal of molecular sciences 2024-02, Vol.25 (4), p.2213
Main Authors: Xu, Yang, Liang, Xuhui, Hyun, Chang-Gu
Format: Article
Language:English
Subjects:
Alcohols
Annotations
Binding sites
Copper
Enzyme Inhibitors - pharmacology
Enzymes
Genes
Genomes
Hydrogen bonds
Indoles
Information storage
Ligands
Metabolism
Metabolites
Microorganisms
Molecular Docking Simulation
Molecular Dynamics Simulation
Monophenol Monooxygenase - metabolism
Mushrooms
Phylogenetics
Proteins
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Summary:A potential strain, sp. JNUCC32, was isolated and subjected to whole-genome sequencing. Genome functional annotation revealed its active metabolic capabilities. This study aimed to investigate the pivotal secondary metabolites in the biological system. Fermentation and extraction were performed, resulting in the isolation of seven known compounds: tryptophol ( ), 3-(4-hydroxyphenyl)propionic acid ( ), ferulic acid ( ), maculosin ( ), brevianamide F ( ), indole-3-acetic acid ( ), and butyric acid ( ). Tryptophol exhibited favorable pharmacokinetic properties and demonstrated certain tyrosinase inhibitory activity (IC = 999 μM). For further analysis of its inhibition mechanism through molecular docking and molecular dynamics (MD) simulation, tryptophol formed three hydrogen bonds and a pro-Michaelis complex with tyrosinase (binding energy = -5.3 kcal/mol). The MD simulation indicated favorable stability for the tryptophol-mushroom tyrosinase complex, primarily governed by hydrogen bond interactions. The crucial residues VAL-283 and HIS-263 in the docking were also validated. This study suggests tryptophol as a potential candidate for antibrowning agents and dermatological research.
ISSN:1422-0067
1661-6596
1422-0067
DOI:10.3390/ijms25042213