Inhibition of Oligomerization of Aerolysin from Aeromonas Hydrophila: Homology Modeling and Docking Approach for Exploration of Hemorrhagic Septicemia
Aerolysin (Aer) is a pore forming toxin that plays important role in pathogenesis of Aeromonas hydrophila which causes hemorrhagic septicemia in aquatic and terrestrial animals including humans. Aerolysin aggregates in the forms of oligomers on the surface of animal RBCs and its ability to bind with Glycosylphosphatidyl inositol (GPI) anchored protein receptor. The primers were designed for Aer gene and amplified to target the complete ORF of Aeromonas hydrophila; later it was sequenced. Homology modeling was used to construct the 3-D structure of Aer using known template (PDB: 1PRE) and the stereochemical quality, torsion angle of 3-D structure was validated. Several drugs were used for virtual screening through molecular docking and four drugs viz. Aralia, Gypsogenin, Saponin and TS-saponin are more potent for inhibition of oligomerization of aer through robust binding affinity between protein-drug interactions. The phylogenetic analysis showed that homology of Aer present in A. hydrophila resembled with other bacteria. The findings could help as a beginning in rationale designing of novel drugs and its analogs.
Keywords: Aeromonas hydrophila, Aerolysin, Hemorrhagic septicemia, Homology modeling, Drugs
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