{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T09:06:45Z","timestamp":1790845605740,"version":"4.1.0"},"reference-count":67,"publisher":"MDPI AG","issue":"1","license":[{"start":{"date-parts":[[2018,1,3]],"date-time":"2018-01-03T00:00:00Z","timestamp":1514937600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>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\u2019s 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.<\/jats:p>","DOI":"10.3390\/ijms19010133","type":"journal-article","created":{"date-parts":[[2018,1,3]],"date-time":"2018-01-03T12:00:06Z","timestamp":1514980806000},"page":"133","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":32,"title":["Computational Modeling of the Staphylococcal Enterotoxins and Their Interaction with Natural Antitoxin Compounds"],"prefix":"10.3390","volume":"19","author":[{"given":"Mahantesh","family":"Kurjogi","sequence":"first","affiliation":[{"name":"Plant Healthcare and Diagnostic Center, Department of Studies in Biotechnology and Microbiology, Karnatak University, Dharwad 580003, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Praveen","family":"Satapute","sequence":"additional","affiliation":[{"name":"Plant Healthcare and Diagnostic Center, Department of Studies in Biotechnology and Microbiology, Karnatak University, Dharwad 580003, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sudisha","family":"Jogaiah","sequence":"additional","affiliation":[{"name":"Plant Healthcare and Diagnostic Center, Department of Studies in Biotechnology and Microbiology, Karnatak University, Dharwad 580003, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mostafa","family":"Abdelrahman","sequence":"additional","affiliation":[{"name":"Department of Botany, Faculty of Sciences, Aswan University, Aswan 81528, Egypt"},{"name":"Graduate School of Life Sciences, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0666-8517","authenticated-orcid":false,"given":"Jayasimha","family":"Daddam","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, Jawaharlal Nehru Technology University, Anantapur 515002, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Venkatesh","family":"Ramu","sequence":"additional","affiliation":[{"name":"Department of Biochemistry, Indian Institute of Science, Bengaluru 560012, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9883-9768","authenticated-orcid":false,"given":"Lam-Son","family":"Tran","sequence":"additional","affiliation":[{"name":"Institute of Research and Development, Duy Tan University, 03 Quang Trung, Da Nang 550000, Vietnam"},{"name":"Signaling Pathway Research Unit, RIKEN Center for Sustainable Resource Science, 1-7-22 Suehiro-cho, Tsurmi-ku, Yokohama 230-0045, Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2018,1,3]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"61","DOI":"10.19026\/ijava.6.5619","article-title":"Review on Methicillin-resistant Staphylococcus aureus (MRSA) in Dogs and Cats","volume":"6","author":"Mustapha","year":"2014","journal-title":"Int. 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