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Behenic Acid as a multi-target inhibiting antibacterial phytochemical against Vibrio parahaemolyticus and Aeromonas hydrophila for effective management of aquaculture infections: an in-silico, in-vitro & in-vivo experimentation.
Ravi, Lokesh; Kumar K, Ajith; G R, Shree Kumari; Mathew, Jesna; S, Harshitha; Panda, Mukti; S, Shivani; Paul, Ayona; Ts, Chandana; Anil, Aswani; J K, Megha; Mukherjee, Taanusiya; Bhattacharjee, Sneha; Raveendran Nair, Manu; V, Subhanjan; V, Mohanasrinivasan; Jain, Pratishtha.
Afiliación
  • Ravi L; Department of Food Technology, Faculty of Life and Allied Health Sciences, MS Ramaiah University of Applied Sciences, Bengaluru, Karnataka, India.
  • Kumar K A; Department of Life Sciences, Kristu Jayanti College (Autonomous), Bengaluru, Karnataka, India.
  • G R SK; School of Biosciences and Technology, Vellore Institute of Technology, Vellore, Tamil Nadu, India.
  • Mathew J; Department of Chemistry, School of Chemical Sciences, St Joseph's University, Bengaluru, Karnataka, India.
  • S H; Department of Biotechnology, School of Life Sciences, St Joseph's University, Bengaluru, Karnataka, India.
  • Panda M; Department of Biotechnology, School of Life Sciences, St Joseph's University, Bengaluru, Karnataka, India.
  • S S; Department of Biochemistry, School of Chemical Sciences, St Joseph's University, Bengaluru, Karnataka, India.
  • Paul A; Department of Microbiology, School of Life Sciences, St Joseph's University, Bengaluru, Karnataka, India.
  • Ts C; Department of Chemistry, School of Chemical Sciences, St Joseph's University, Bengaluru, Karnataka, India.
  • Anil A; Department of Biotechnology, School of Life Sciences, St Joseph's University, Bengaluru, Karnataka, India.
  • J K M; School of Biosciences and Technology, Vellore Institute of Technology, Vellore, Tamil Nadu, India.
  • Mukherjee T; Department of Biochemistry, School of Chemical Sciences, St Joseph's University, Bengaluru, Karnataka, India.
  • Bhattacharjee S; Department of Biochemistry, School of Chemical Sciences, St Joseph's University, Bengaluru, Karnataka, India.
  • Raveendran Nair M; Department of Mathematics, School of Physical Sciences, St Joseph's University, Bengaluru, Karnataka, India.
  • V S; Department of Chemistry, School of Chemical Sciences, St Joseph's University, Bengaluru, Karnataka, India.
  • V M; School of Biosciences and Technology, Vellore Institute of Technology, Vellore, Tamil Nadu, India.
  • Jain P; Department of Biotechnology, Faculty of Life and Allied Health Sciences, MS Ramaiah University of Applied Sciences, Bengaluru, Karnataka, India.
J Biomol Struct Dyn ; : 1-16, 2024 Feb 14.
Article en En | MEDLINE | ID: mdl-38353487
ABSTRACT
Multi-Target Inhibitors are the upcoming frontrunners of the antibiotic world as they provide significant advantage over drug resistance development. Antibacterial drug discovery research, requires more robust and innovative approaches such as multi-target inhibiting drugs, which over comes the innate hurdles in the field of antibiotics. In this current study, a curated set of 5,112 phytochemical molecules were virtually screened for its multi-target inhibition potential against 7 antibacterial protein drug-targets. Behenic Acid was identified to be the most significant phytochemical molecule with potential to inhibit Catalase Peroxidase (KatG), Adenylosuccinate Synthetase (ADSS) and Pyridoxine 5'-Phosphate Synthase (PdxJ), based on SeeSAR and AutoDock Vina results. Further, the inhibition potential of Behenic Acid was validated using 500 ns Molecular Dynamics (MD) Simulation based on Desmond analysis. Behenic Acid was further investigated in-vitro using agar-well-diffusion and Minimal Inhibitory Concentration (MIC) assay, where it demonstrated 20 ± 1mm zone-of-inhibition and 50 µg/ml MIC value against both Vibrio parahaemolyticus and Aeromonas hydrophila. Zebrafish based investigations was carried to confirm the in-vivo antibacterial efficacy of Behenic Acid. It was observed that, there is a progressive dose-dependent recovery from the bacterial infection, with highest recovery and survival observed in fishes fed with 100 µg/day of Behenic Acid. Results of the in-vitro and in-vivo assays strongly support the in-silico prediction of the antibacterial activity of Behenic Acid. Based on the results presented in this study, it is concluded that, Behenic Acid is a strong multi-target antibacterial phytochemical, that exerts antagonism against aquaculture bacterial pathogens such as V. parahaemolytics and A. hydrophila.Communicated by Ramaswamy H. Sarma.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Biomol Struct Dyn Año: 2024 Tipo del documento: Article País de afiliación: India Pais de publicación: Reino Unido
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Biomol Struct Dyn Año: 2024 Tipo del documento: Article País de afiliación: India Pais de publicación: Reino Unido