In silico targeting enterotoxin from Staphylococcus aureus with selected flavonoids: Hope for the discovery of natural anti-mastitis agents

Pawan Kumar; Poonam Bansal; Vivek Kumar Garg; Sonali Sangwan; Kuldeep Dhama; Deepak Chandran; Gurpreet Kaur Bhatia; Bhupesh Gupta; Hardeep Singh Tuli

doi:10.18006/2023.11(1).132.139

Authors

Pawan Kumar Institute of Plant Sciences, Agricultural Research Organisation (ARO), The Volcani Center, Rishon LeZion, 7505101, Israel https://orcid.org/0000-0002-4539-9241
Poonam Bansal Department of Biotechnology, Maharishi Markandeshwar Engineering College, Maharishi Markandeshwar (Deemed to be University), Mullana, 133207, India https://orcid.org/0000-0001-5756-1034
Vivek Kumar Garg Department of Medical Laboratory Technology, University Institute of Applied Health Sciences, Chandigarh University, Gharuan, Mohali 140413, Punjab, India https://orcid.org/0000-0002-7906-2153
Sonali Sangwan Department of Biotechnology, Maharishi Markandeshwar Engineering College, Maharishi Markandeshwar (Deemed to be University), Mullana, 133207, India https://orcid.org/0000-0003-0494-2137
Kuldeep Dhama Division of Pathology, ICAR-Indian Veterinary Research Institute, Izatnagar, Bareilly-243 122, Uttar Pradesh, India https://orcid.org/0000-0001-7469-4752
Deepak Chandran Amrita School of Agricultural Sciences, Amrita Vishwa Vidyapeetham University, Coimbatore, 642109, Tamil Nadu, India https://orcid.org/0000-0002-9873-6969
Gurpreet Kaur Bhatia Department of Physics, Maharishi Markandeshwar Engineering College, Maharishi Markandeshwar (Deemed to be University), Mullana, 133207, India https://orcid.org/0000-0002-9634-5366
Bhupesh Gupta Department of Computer Science and Engineering, Maharishi Markandeshwar Engineering College, Maharishi Markandeshwar (Deemed to be University), Mullana, 133207, India https://orcid.org/0000-0002-9742-5843
Hardeep Singh Tuli Department of Biotechnology, Maharishi Markandeshwar Engineering College, Maharishi Markandeshwar (Deemed to be University), Mullana, 133207, India https://orcid.org/0000-0003-1155-0094

DOI:

https://doi.org/10.18006/2023.11(1).132.139

Keywords:

Enterotoxin, S. aureus, Phytochemicals, Mastitis, Molecular docking

Abstract

Staphylococcus aureus is a facultative anaerobe and catalase-positive bacterium responsible for various skin infections and life-threatening problems, including bacteremia and pneumonia. This bacterium produces a bunch of superantigens in the blood called enterotoxin. This toxin is responsible for food poisoning and toxic shock syndrome. Moreover, Bovine mastitis is also associated with S. aureus. Further, S. aureus related to drug resistance makes the infection more dreadful. Now a day, various natural compounds such as phytochemicals are gaining importance as they are effective against many diseases, including S. aureus infections. The present study used molecular docking of three ligands, i.e., Kaempferol, Apigenin, and Quercetin, with enterotoxin A from S. aureus. The docking study revealed that the binding energy of ligands with receptors was -6.6 to -6.9 Kcal/mol. Kaempferol had the highest binding affinity of -6.9 Kcal/mol, suggesting it has a potential against S. aureus. Therefore, in the current research, we have tried to identify occurring compounds that might be used to develop an effective anti-S.aureus agent. The findings are encouraging and will aid researchers in creating new mastitis-fighting medications based on natural phytochemicals.

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