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Computational Modeling of the Staphylococcal Enterotoxins and Their Interaction with Natural Antitoxin Compounds

Kurjogi, Mahantesh and Satapute, Praveen and Jogaiah, Sudisha and Abdelrahman, Mostafa and Daddam, Jayasimha Rayalu and Ramu, Venkatesh and Tran, Lam-Son Phan (2018) Computational Modeling of the Staphylococcal Enterotoxins and Their Interaction with Natural Antitoxin Compounds. In: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 19 (1).

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Official URL: http://dx.doi.org/10.3390/ijms19010133


Staphylococcus aureus is an opportunistic bacterium that produces various types of toxins, resulting in serious food poisoning. Staphylococcal enterotoxins (SEs) are heat-stable and resistant to hydrolysis by digestive enzymes, representing a potential hazard for consumers worldwide. In the present study, we used amino-acid sequences encoding SEA and SEB-like to identify their respective template structure and build the three-dimensional (3-D) models using homology modeling method. Two natural compounds, Betulin and 28-Norolean-12-en-3-one, were selected for docking study on the basis of the criteria that they satisfied the Lipinski's Rule-of-Five. A total of 14 and 13 amino-acid residues were present in the best binding site predicted in the SEA and SEB-like, respectively, using the Computer Atlas of Surface Topology of Proteins (CASTp). Among these residues, the docking study with natural compounds Betulin and 28-Norolean-12-en-3-one revealed that GLN43 and GLY227 in the binding site of the SEA, each formed a hydrogen-bond interaction with 28-Norolean-12-en-3-one; while GLY227 residue established a hydrogen bond with Betulin. In the case of SEB-like, the docking study demonstrated that ASN87 and TYR88 residues in its binding site formed hydrogen bonds with Betulin; whereas HIS59 in the binding site formed a hydrogen-bond interaction with 28-Norolean-12-en-3-one. Our results demonstrate that the toxic effects of these two SEs can be effectively treated with antitoxins like Betulin and 28-Norolean-12-en-3-one, which could provide an effective drug therapy for this pathogen.

Item Type: Journal Article
Additional Information: Copy right for the article belong to MDPI AG, ST ALBAN-ANLAGE 66, CH-4052 BASEL, SWITZERLAND
Department/Centre: Division of Biological Sciences > Biochemistry
Date Deposited: 14 Mar 2018 17:38
Last Modified: 26 Oct 2018 14:44
URI: http://eprints.iisc.ac.in/id/eprint/59181

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