In silico targeting of osmoporin protein of Salmonella to identify  anti-Salmonellosis phyto-compounds

Hardeep Tuli; Vivek Kumar Garg; Deepika Kapoor; Poonam Bansal; Pawan Kumar; Ranjan K Mohapatra; Kuldeep Dhama; Amit Vashishth; Prachi Seth; Gurpreet Kaur Bhatia

doi:10.18006/2022.10(2).423.429

Authors

Hardeep Tuli Department of Biotechnology, Maharishi Markandeshwar (Deemed to be University), Mullana, India
Vivek Kumar Garg Department of Medical Laboratory Technology, University Institute of Applied Health Sciences, Chandigarh University, Gharuan, Mohali 140413, Punjab, India
Deepika Kapoor Department of Medical Laboratory Technology, University Institute of Applied Health Sciences, Chandigarh University, Gharuan, Mohali 140413, Punjab, India
Poonam Bansal Department of Biotechnology, Maharishi Markandeshwar (Deemed to be University), Mullana, India
Pawan Kumar Institute of Plant Sciences, Agricultural Research Organisations, RishonLeZion, Israel
Ranjan K Mohapatra Department of Chemistry, Government College of Engineering, Keonjhar-758002, Odisha, India
Kuldeep Dhama Division of Pathology, ICAR-Indian Veterinary Research Institute, Izatnagar, Bareilly-243 122, Uttar Pradesh, India
Amit Vashishth Department of Biotechnology & Microbiology, MIET, Meerut, 250005, Uttar Pradesh, India
Prachi Seth Department of Applied Science and Humanities, JMIT, Radaur, India
Gurpreet Kaur Bhatia Department of Physics, Maharishi Markandeshwar (Deemed to be University), Mullana, India

DOI:

https://doi.org/10.18006/2022.10(2).423.429

Keywords:

Molecular docking, Receptor, Phytocompounds, Ellagic acid, Eriodictyol, Naringenin, Osmoporin, Salmonella

Abstract

Salmonella enterica serotype typhi is a gram-negative, rod-shaped bacterium, and has flagella with the human body as its only reservoir. Typhoid fever was found to cause 21.7 million illnesses and 216,000 fatalities worldwide in 2000, and the International Vaccine Institute estimated 11.9 million cases and 129,000 deaths in low- and middle-income countries in 2010. More than 10 million patients were infected with S. typhi each year and the mortality rate is associated with more than 0.1 million patients. Moreover, it is also associated with drug resistance globally which makes the disease more dreadful. Other than antibiotics, various flavonoids showed medicinal effects against many diseases including S. typhi infection. Flavonoids are a type of plant bioactive metabolite that have potential medicinal efficacy. The goal of this study was to see if certain flavonoids (ellagic acid, eriodictyol, and naringenin) could interact with the outer membrane of osmoporin (PDB ID: 3uu2) receptor in Salmonella and helps in inhibiting its growth. To look for probable ligand-receptor binding relationships, we used Pyrxmolecular docking software. The molecular docking results were analyzed using the Biovia discovery studio visualizer. The current study discovered that selected plant-based compounds interacted with an outer membrane of the osmoporin receptor, resulting in minimization of energy in the range of-6.6 to -7.8 Kcal/mol.

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