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Title |
Structure based virtual screening of anticanerous polyphenolic phytocompounds against G-protein coupled receptor and identification of potent antagonist ligand(s) through molecular docking |
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Authors |
Daisy Pitchai*, Rajalakshmi Manikkam, Sr Lilly V, Revathi Singaram |
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Affiliation |
PG & Research Department of Biotechnology & Bioinformatics, Holy Cross College, Tiruchirappalli, India
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daisylesslie@yahoo.com; *Corresponding author
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Date |
Received April 11, 2011; Accepted May 19, 2011; Published June 06, 2011
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Abstract |
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 (NFkB) 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.
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Keywords |
Cancer, GPCR55, polyphenolic phytocompounds, NFkB, anticellular proliferation, apoptosis, Lipinskis RO5 and ADMET properties.
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Citation |
Pitchai et al.
Bioinformation 6(6): 226-228 (2011) |
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Edited by |
P Kangueane
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ISSN |
0973-2063
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Publisher |
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License |
This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License. |