Dataset Information

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

ABSTRACT: 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.

SUBMITTER: Mehta J

PROVIDER: S-EPMC8533345 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature

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

Mehta Jyoti J Rolta Rajan R Salaria Deeksha D Awofisayo Oladoja O Fadare Olatomide A OA Sharma Prem Prakash PP Rathi Brijesh B Chopra Adity A Kaushik Neha N Choi Eun Ha EH Kaushik Nagendra Kumar NK

Biomedicines 20211005 10

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 ...[more]

PMID: 34680519

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Project description:BackgroundThis study documents the use of medicinal plants from the Mustang district of the north-central part of Nepal. Traditional botanical medicine is the primary mode of healthcare for most of the population of this district and traditional Tibetan doctors (Amchi) serve as the local medical experts.MethodsField research was conducted in 27 communities of the Mustang district in Nepal from 2005-2007. We sampled 202 interviewees, using random and snowball sampling techniques. After obtaining prior informed consent, we collected data through semi-structured interviews and participant-observation techniques. Voucher specimens of all cited botanic species were deposited at TUCH in Nepal.ResultsWe recorded the traditional uses of 121 medicinal plant species, belonging to 49 vascular plant and 2 fungal families encompassing 92 genera. These 121 species are employed to treat a total of 116 ailments. We present data on 58 plant species previously unknown for their medicinal uses in the Mustang district. Of the medicinal plants reported, the most common growth form was herbs (73%) followed by shrubs, trees, and climbers. We document that several parts of individual plant species are used as medicine. Plant parts were generally prepared using hot or cold water as the 'solvent', but occasionally remedies were prepared with milk, honey, jaggery, ghee and oil. Amchis recommended different types of medicine including paste, powder, decoction, tablet, pills, infusion, and others through oral, topical, nasal and others routes of administration.ConclusionsThe traditional pharmacopoeia of the Mustang district incorporates a myriad of diverse botanical flora. Traditional knowledge of the remedies is passed down through oral traditions and dedicated apprenticeships under the tutelage of senior Amchi. Although medicinal plants still play a pivotal role in the primary healthcare of the local people of Mustang, efforts to ensure the conservation and sustainable use of medicinal species are necessary.

Project description:Mycobacterium tuberculosis develops spontaneous resistance mutants to virtually every drug in use. Courses of therapy select for these mutants and drug-resistant organisms emerge. The development of drug-resistant organisms has reached the point that drug resistance now threatens to undermine global success against tuberculosis (TB). New drugs are needed. The last new class of drugs specifically developed for treatment of TB was the rifamycins over 40 years ago. New funding sources and the development of product development partnerships have energized the TB drug development effort. There are now more TB drugs in development than at any time in the past. The first of these drugs to be developed and marketed was bedaquiline. Bedaquiline has an entirely novel mechanism of action and so should be active against otherwise highly resistant organisms. It acts on the transmembrane component of adenosine triphosphate synthase and acts by preventing electron transport. This raises the exciting possibility that bedaquiline may be active against less metabolically active organisms. Drug-drug interactions between rifamycins and the cytochrome P450-3A system will limit bedaquiline's utility and create complexity in treatment regimens. In clinical trials, treatment with bedaquiline added to a background multidrug-resistant TB regimen was associated with earlier culture conversion and higher cure rates, but there were unexplained excess deaths in the bedaquiline arms of these trials. Food and Drug Administration approved bedaquiline for the treatment of multidrug-resistant TB when an effective treatment regimen cannot otherwise be provided. They required a black box warning about excess deaths and require that a phase III trial be completed. A planned Phase III trial is being reorganized. While bedaquiline is an exciting drug and marks a dramatic moment in the history of TB treatment, its ultimate place in the anti-TB drug armamentarium is unclear pending the Phase III trial and the development of other new drugs that are in the pipeline.

Dataset Information

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

Publications

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

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