Structure based virtual screening of anticanerous polyphenolic phytocompounds against G-protein coupled receptor and identification of potent antagonist ligand(s) through molecular docking
| Autor: | Revathi Singaram, Sr Lilly, Daisy Pitchai, Rajalakshmi Manikkam |
|---|---|
| Rok vydání: | 2011 |
| Předmět: |
Virtual screening
business.industry GPCR55 apoptosis General Medicine Hypothesis Syringic acid Pharmacology Allixin Ligand (biochemistry) Lipinski's RO5 chemistry.chemical_compound polyphenolic phytocompounds anticellular proliferation chemistry Capsaicin Medicine business Receptor Anethole Cancer NFκB ADMET properties G protein-coupled receptor |
| Zdroj: | Bioinformation |
| ISSN: | 0973-2063 0973-8894 |
| DOI: | 10.6026/97320630006226 |
| Popis: | Design of potential drug-like candidates for cancer is of interest in recent years. We used 60 compounds which are known to have the potential to down regulate Nuclear Factor kappaB (NFκB) for this study. The compounds were assessed for Lipinski's RO5 and ADMET properties. Allixin, anethole, capsaicin, linearol and syringic acid satisfied both Lipinski's RO5 and ADMET properties. These compounds showed strong molecular interaction with receptor GPCR55 indicating they have ability to block GPCR55. Thus, their role in anticellular proliferation and induction of apoptosis is implied. |
| Databáze: | OpenAIRE |
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