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Int. J. Mol. Sci. 2018, 19(1), 133; https://doi.org/10.3390/ijms19010133

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

1
Plant Healthcare and Diagnostic Center, Department of Studies in Biotechnology and Microbiology, Karnatak University, Dharwad 580003, India
2
Department of Botany, Faculty of Sciences, Aswan University, Aswan 81528, Egypt
3
Graduate School of Life Sciences, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan
4
Department of Biotechnology, Jawaharlal Nehru Technology University, Anantapur 515002, India
5
Department of Biochemistry, Indian Institute of Science, Bengaluru 560012, India
6
Institute of Research and Development, Duy Tan University, 03 Quang Trung, Da Nang 550000, Vietnam
7
Signaling Pathway Research Unit, RIKEN Center for Sustainable Resource Science, 1-7-22 Suehiro-cho, Tsurmi-ku, Yokohama 230-0045, Japan
*
Authors to whom correspondence should be addressed.
Received: 22 October 2017 / Revised: 26 December 2017 / Accepted: 27 December 2017 / Published: 3 January 2018
(This article belongs to the Section Biochemistry, Molecular and Cellular Biology)
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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. View Full-Text
Keywords: Staphylococcus aureus; enterotoxin; food poisoning; in silico; Betulin; 28-Norolean-12-en-3-one; 3-D structure; amino-acid residues; docking Staphylococcus aureus; enterotoxin; food poisoning; in silico; Betulin; 28-Norolean-12-en-3-one; 3-D structure; amino-acid residues; docking
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Kurjogi, M.; Satapute, P.; Jogaiah, S.; Abdelrahman, M.; Daddam, J.R.; Ramu, V.; Tran, L.-S.P. Computational Modeling of the Staphylococcal Enterotoxins and Their Interaction with Natural Antitoxin Compounds. Int. J. Mol. Sci. 2018, 19, 133.

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