Isolation, characterization, and multimodal evaluation of novel glycolipid biosurfactant derived from Bacillus species: A promising Staphylococcus aureus tyrosyl-tRNA synthetase inhibitor through molecular docking and MD simulations

Das, RP and Sahoo, S and Paidesetty, SK and Ahmad, I and Sahoo, B and Jayabaskaran, C and Patel, H and Arakha, M and Pradhan, AK (2024) Isolation, characterization, and multimodal evaluation of novel glycolipid biosurfactant derived from Bacillus species: A promising Staphylococcus aureus tyrosyl-tRNA synthetase inhibitor through molecular docking and MD simulations. In: International Journal of Biological Macromolecules, 261 .

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Abstract

Glycolipid-based biosurfactants (BSs), known for their intriguing and diverse properties, represent a largely uncharted territory in the realm of potential biomedical applications. This field holds great promise yet remains largely unexplored. This investigation provides new insights into the isolation, characterization, and comprehensive biomedical assessment of a novel glycolipid biosurfactant derived from Bacillus species, meeting the growing demand for understanding its multifaceted impact on various biomedical issues. Within this framework, two glycolipids, BG2A and BG2B, emerged as the most proficient strains in biosurfactant (BS) production. The biosurfactants (BSs) ascertained as glycolipids via thin layer chromatography (TLC) exhibited antimicrobial activity against S. aureus and E. coli. Both isolates exhibited anticancer effects against cervical carcinoma cells and demonstrated significant anti-biofilm activity against V. cholerae. Moreover, molecular docking and molecular dynamics (MD) simulations were employed to explore their antimicrobial resistance properties against Tyrosyl-tRNA synthetase (TyrRS) of Staphylococcus aureus, a well-annotated molecular target. Characterization and interpretation using Fourier transform infrared spectroscopy (FTIR) and nuclear magnetic resonance spectroscopy (1H and 13C NMR) confirmed that the BSs produced by each strain were glycolipids. These findings suggest that the isolated BSs can serve as effective agents with antibiofilm, antimicrobial, antioxidant, and anticancer properties, in addition to their considerable antibacterial resistance attributes. © 2024 Elsevier B.V.

Item Type:	Journal Article
Publication:	International Journal of Biological Macromolecules
Publisher:	Elsevier B.V.
Additional Information:	The copyright for this article belongs to the Elsevier B.V.
Keywords:	Antimicrobial agents; Bacteriology; Biomolecules; Escherichia coli; Fourier transform infrared spectroscopy; Medical applications; Molecular dynamics; Molecular modeling; Strain; Surface active agents; Thin layer chromatography, Anticancer; Bacillus species; Bio-surfactants; Dynamics simulation; Glyco lipids; Glycolipid biosurfactants; Molecular docking; Simulation; Staphylococcus aureus; Synthetases, Nuclear magnetic resonance spectroscopy, amino acid transfer RNA ligase; biosurfactant; glycolipid; glycolipid BG2A; glycolipid BG2B; tyrosine transfer RNA synthetase; unclassified drug, antibiofilm activity; antibiotic resistance; antimicrobial activity; antineoplastic activity; antioxidant activity; Article; carbon nuclear magnetic resonance; controlled study; critical micelle concentration; cytotoxicity; DPPH radical scavenging assay; drug isolation; drug screening; Escherichia coli; Fourier transform infrared spectroscopy; HeLa cell line; human; human cell; molecular docking; molecular dynamics; MTT assay; nonhuman; proton nuclear magnetic resonance; Staphylococcus aureus; thin layer chromatography
Department/Centre:	Division of Biological Sciences > Biochemistry
Date Deposited:	10 Apr 2024 06:38
Last Modified:	10 Apr 2024 06:38
URI:	https://eprints.iisc.ac.in/id/eprint/84671

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