Dataset Information

Molecular Docking Studies of Phytocompounds from the Phyllanthus Species as Potential Chronic Pain Modulators.

ABSTRACT: The study of inflammatory pain has been one of the most rapidly advancing and expanding areas of pain research in recent years. Studies from our lab have demonstrated the chronic pain-modulating potential of the Phyllanthus species and their probable interaction with various inflammatory mediators involving enzymes like COX-2 and PGE synthase, cytokines like TNF-alpha and IL-1 beta, and with the NMDA receptor. Inflammatory mediators which play a crucial role in chronic inflammatory hyperalgesia and its subsequent modulation were selected for their interactions with 86 structurally diverse phytoconstituents identified from the Phyllanthus species. The docking analysis of the target proteins with the phytochemical ligands was performed using VLifeMDS software. The docking scores and analysis of the interactions of the phytocompounds with target proteins suggest that important molecules like lupeol, phyllanthin, hypopyllanthin, corilagin, epicatechin, and most of the other compounds have the ability to bind to multiple targets involved in inflammatory hyperalgesia. Our study strongly suggests that the findings of the present study could be exploited in the future for designing ligands in order to obtain novel molecules for the treatment and management of chronic pain.

SUBMITTER: Chopade AR

PROVIDER: S-EPMC4727797 | biostudies-literature | 2015 Apr-Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

Molecular Docking Studies of Phytocompounds from the Phyllanthus Species as Potential Chronic Pain Modulators.

Chopade Atul R AR Sayyad Fahim J FJ Pore Yogesh V YV

Scientia pharmaceutica 20141108 2

The study of inflammatory pain has been one of the most rapidly advancing and expanding areas of pain research in recent years. Studies from our lab have demonstrated the chronic pain-modulating potential of the Phyllanthus species and their probable interaction with various inflammatory mediators involving enzymes like COX-2 and PGE synthase, cytokines like TNF-alpha and IL-1 beta, and with the NMDA receptor. Inflammatory mediators which play a crucial role in chronic inflammatory hyperalgesia ...[more]

PMID: 26839814

Similar Datasets

Project description:Ulcerative colitis (UC) is an inflammation of the colon that can progress to colorectal cancer if left untreated. No medication completely cures UC and natural products are sources of alternative approaches. This study aimed to determine the anti-inflammatory potential of Phyllanthus nivosus leaf extract and fractions in a rat model of ulcerative colitis and to identify the active ingredients. UC was induced in rats by intra-rectal infusion of 1ml of 4% acetic acid (AA) in normal saline. AA exposed groups of rats were treated with 100 mg/kg bodyweight of methanol extract, hexane, ethyl-acetate and butanol fractions orally for four days. Another group received the standard drug - Dexamethasone and control rats were given distilled water only. Some biochemical changes were evaluated and the active ingredients were identified using Gas Chromatography-Mass Spectrometry (GC-MS) followed by molecular docking against interleukin-1-beta converting enzyme (Caspase-1), beta-2 adrenergic receptor (ADRB2), cyclooxygenase-2 (COX-2) and tumour necrosis factor-alpha (TNF-α). Exposure of rat colon to acetic acid significantly altered (p < 0.05) serum levels of tumour necrosis factor-alpha (TNF-α), interleukin - 6 (IL-6), nitric oxide (NO), lipid peroxidation product (malondialdehyde or MDA), reduced glutathione (GSH); and activities of superoxide dismutase (SOD) and catalase (CAT). These alterations were however restored in the rats treated with P. nivosus leaf with the ethyl-acetate fraction displaying the highest ameliorative activity. GC-MS analysis of the ethyl acetate fraction revealed the presence of 40 compounds which when subjected to molecular docking demonstrated varying degrees of binding affinities for the protein targets. Ethyl iso-allocholate demonstrated the highest binding affinity for caspase-1, cholest-22-ene-21-ol, 3,5-dehydro-6- methoxy-, pivalate for ADRB2 and TNF-α; and alpha-cadinol for COX-2. The anti-inflammatory potential of Phyllanthus nivosus leaf as a natural remedy and as a source of new drugs against ulcerative colitis is validated.

Dataset Information

Molecular Docking Studies of Phytocompounds from the Phyllanthus Species as Potential Chronic Pain Modulators.

Publications

Molecular Docking Studies of Phytocompounds from the Phyllanthus Species as Potential Chronic Pain Modulators.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets