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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Abstract
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 |
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Publication: | INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES |
Publisher: | MDPI AG, ST ALBAN-ANLAGE 66, CH-4052 BASEL, SWITZERLAND |
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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