Phytocompounds from Himalayan Medicinal Plants as Potential Drugs to Treat Multidrug-Resistant <i>Salmonella</i> <i>typhimurium</i>: An In Silico Approach
Jyoti Mehta,
Rajan Rolta,
Deeksha Salaria,
Oladoja Awofisayo,
Olatomide A. Fadare,
Prem Prakash Sharma,
Brijesh Rathi,
Adity Chopra,
Neha Kaushik,
Eun Ha Choi,
Nagendra Kumar Kaushik
Affiliations
Jyoti Mehta
Faculty of Applied Sciences and Biotechnology, Shoolini University, Himachal Pradesh 173212, India
Rajan Rolta
Faculty of Applied Sciences and Biotechnology, Shoolini University, Himachal Pradesh 173212, India
Deeksha Salaria
Faculty of Applied Sciences and Biotechnology, Shoolini University, Himachal Pradesh 173212, India
Oladoja Awofisayo
Department of Pharmaceutical and Medical Chemistry, University of Uyo, Uyo 520003, Nigeria
Olatomide A. Fadare
Organic Chemistry Research Lab, Department of Chemistry, Obafemi Awolowo University, Osun 220282, Nigeria
Prem Prakash Sharma
Laboratory for Translational Chemistry and Drug Discovery, Hansraj College, University of Delhi, Delhi 110007, India
Brijesh Rathi
Laboratory for Translational Chemistry and Drug Discovery, Hansraj College, University of Delhi, Delhi 110007, India
Adity Chopra
Department of Immunology, University of Oslo, 0315 Oslo, Norway
Neha Kaushik
Department of Biotechnology, College of Engineering, Suwon University, Hwaseong-si 18323, Korea
Eun Ha Choi
Plasma Bioscience Research Center & Applied Plasma Medicine Center, Department of Electrical and Biological Physics, Kwangwoon University, Seoul 01897, Korea
Nagendra Kumar Kaushik
Plasma Bioscience Research Center & Applied Plasma Medicine Center, Department of Electrical and Biological Physics, Kwangwoon University, Seoul 01897, Korea
Medicinal plants can be used as natural therapeutics to treat diseases in humans. Enteric bacteria possess efflux pumps to remove bile salts from cells to avoid potential membrane damage. Resistance to bile and antibiotics is associated with the survival of Salmonella enterica subspecies enterica serovar Typhimurium (S. typhimurium) within a host. The present study aimed to investigate the binding affinity of major phytocompounds derived from 35 medicinal plants of the North Western Himalayas with the RamR protein (PDB ID 6IE9) of S. typhimurium. Proteins and ligands were prepared using AutoDock software 1.5.6. Molecular docking was performed using AutoDock Vina and MD simulation was performed at 100 ns. Drug likeness and toxicity predictions of hit phytocompounds were evaluated using molinspiration and ProTox II online servers. Moreover, docking, drug likeness, and toxicity results revealed that among all the selected phytocompounds, beta-sitosterol exhibited the most efficacious binding affinity with RamR protein (PDB ID 6IE9) and was nontoxic in nature. MD simulation data revealed that beta-sitosterol in complex with 6IE9 can be used as an antimicrobial. Furthermore, beta-sitosterol is stable in the binding pocket of the target protein; hence, it can be further explored as a drug to inhibit resistance-nodulation-division efflux pumps.
