NDLI: Phytocompounds from Himalayan Medicinal Plants as Potential Drugs to Treat Multidrug-Resistant Salmonella typhimurium: An In Silico Approach

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Phytocompounds from Himalayan Medicinal Plants as Potential Drugs to Treat Multidrug-Resistant Salmonella typhimurium: An In Silico Approach

Content Provider	MDPI
Author	Mehta, Jyoti Rolta, Rajan Salaria, Deeksha Awofisayo, Oladoja Fadare, Olatomide A. Sharma, Prem Prakash Rathi, Brijesh Chopra, Adity Kaushik, Neha Choi, Eun Ha Kaushik, Nagendra Kumar
Copyright Year	2021
Description	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.
Starting Page	1402
e-ISSN	22279059
DOI	10.3390/biomedicines9101402
Journal	Biomedicines
Issue Number	10
Volume Number	9
Language	English
Publisher	MDPI
Publisher Date	2021-10-05
Access Restriction	Open
Subject Keyword	Biomedicines Integrative and Complementary Medicine Multidrug Resistance Efflux Pump Medicinal Plants Phytocompounds Molecular Docking Drug Likeness Toxicity Md Simulation
Content Type	Text
Resource Type	Article

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