title: Preclinical evaluation and molecular docking of 2,5-di-tert-butyl-1,4-benzoquinone (DTBBQ) from Streptomyces sp. VITVSK1 as a potent antibacterial agent.
abstract: The incidence of bacterial disease has increased tremendously in the last decade, because of the emergence of drug resistance strains within the bacterial pathogens. The present study was to investigate the antibacterial compound 2,5-di-tert-butyl-1,4-benzoquinone (DTBBQ) isolated from marine Streptomyces sp. VITVSK1 as a potent antibacterial agent. The antibacterial potential of DTBBQ was investigated against RNA Polymerase (PDB ID-1I6V) by in silico molecular docking tools. Results of our study showed the high affinity interaction between DTBBQ and RNA polymerase and also confirmed the drug likeliness of DTBBQ using ADMET in silico pharmacology tools. Our findings suggest that DTBBQ could be used as antibacterial drug to defend the emerging antibacterial resistance.
authors: Division of Biomolecules and Genetics, School of Biosciences and Technology, VIT University, Technology Tower-635, Vellore 632014, Tamil Nadu, India.
authors: Vinay Gopal
authors: VG
authors: Jannu
authors: Division of Biomolecules and Genetics, School of Biosciences and Technology, VIT University, Technology Tower-635, Vellore 632014, Tamil Nadu, India.
authors: Pratibha
authors: P
authors: Sanjenbam
authors: Division of Biomolecules and Genetics, School of Biosciences and Technology, VIT University, Technology Tower-635, Vellore 632014, Tamil Nadu, India.
authors: Krishnan
authors: K
authors: Kannabiran
mesh_terms: D000900:Anti-Bacterial Agents / Q000737:chemistry*; D001426:Bacterial Proteins / Q000737:chemistry / Q000648:ultrastructure; D001665:Binding Sites; D003198:Computer Simulation; D012321:DNA-Directed RNA Polymerases / Q000737:chemistry* / Q000648:ultrastructure*; D004353:Drug Evaluation, Preclinical / Q000379:methods; D004789:Enzyme Activation; D008956:Models, Chemical; D008968:Molecular Conformation; D062105:Molecular Docking Simulation / Q000379:methods*; D011485:Protein Binding; D013045:Species Specificity; D013302:Streptomyces / Q000737:chemistry*
chemical_list: D000900:Anti-Bacterial Agents; D001426:Bacterial Proteins; D012321:DNA-Directed RNA Polymerases
keywords: 2,5–di–tert–butyl–1,4–benzoquinone; DTBBQ; RNA polymerase; Streptomyces sp VITVSK1; antibacterial agents; antibacterial resistance; bacterial disease; bioinformatics; drug resistance; molecular docking; preclinical evaluation