PHARMACOPHORE BASED SCREENING OF EPICATECHIN AGAINST COLON CANCER
Abstract
The present study deals with Pharmacophore based analog generation of Epicatechin derivatives against the PKC-alpha receptor for treating colon cancer. The chemical features of Epicatechin were analyzed by catalyst - Hiphop algorithm and its derivatives were generated based on Epicatechin Pharmacophore using Minimaybridge commercial database. Two different Epicatechin Pharmacophore analogs were acquired by virtual screening and docked against the PKC-alpha for screening the protein binding affinity. The Pharmacophore result gives HTS01501 possess -3.514 Kcal /mol highest dock score as like as Epicatechin.
Keywords:
Colon cancer, Pharmacophore, Epicatechin, virtual screening, dockingDOI
https://doi.org/10.25004/IJPSDR.2012.040206References
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2. Brunetto de Farias C, Rosemberg DB, Heinen TE, Koehler-Santos P, Abujamra AL, Kapczinski F, Brunetto AL, Ashton-Prolla P, Meurer L, Bogo MR, Damin DC, Schwartsmann G, Roesler R. BDNF/TrkB Content and Interaction with Gastrin-Releasing Peptide Receptor Blockade in Colorectal Cancer. Oncology 2010; 79: 430
3. Ionov Y, Peinado MA, Malkhosyan S, Shibata D, Perucho M. Ubiquitous somatic mutations in simple repeated sequences reveals a new mechanism for colonic carcinogenesis. Nature 1993; 363: 558-561.
4. Chakravarthi S, Krishnan B, Madhavan M. Apoptosis, and expression of p53 in colorectal neoplasms". Indian J Med Res. 1999; 86: 95-102.
5. Polakis P. The oncogenic activation of beta-catenin. Curr. Opin. Genet. Dev. 1999; 9, 15-21.
6. Waltzer L, Bienz M. The control of beta-catenin and TCF during embryonic development and cancer. Cancer Metastasis Rev. 1999; 18: 231-246.
7. Behrens J. Control of beta-catenin signaling in tumor development. Ann N Y Acad Sci. 2000; 910:21-33.
8. Luu HH, Zhang R, Haydon R, Rayburn E, Kang Q, Si W, Park JK, Wang H, Peng Y, Jiang W, Tong-Chuan H. Wnt/ß-Catenin Signaling Pathway as Novel Cancer Drug Targets. Current Cancer Drug Targets 2004; 4:653-671.
9. Hanauske AR, Sundell K, Lahn M. The role of protein kinase C-alpha (PKC-alpha) in cancer and its modulation by the novel PKC-alpha-specific inhibitor aprinocarsen. Curr Pharm Des. 2004; 10:1923-36.
10. Momany FA, Rone RJ. Validation of the general purpose QUANTA 3.2/CHARMm force field. Comp. Chem. 1992; 13:888-900.
11. Venkatachalam CM, Jiang X, Oldfield T, Waldman M. Ligand Fit: a novel method for the shape-directed rapid docking of ligands to protein active sites. J. Mol. Graph. Model. 2003; 21:289-307.
Published
01-04-2012
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“PHARMACOPHORE BASED SCREENING OF EPICATECHIN AGAINST COLON CANCER”. International Journal of Pharmaceutical Sciences and Drug Research, vol. 4, no. 2, Apr. 2012, pp. 123-5, https://doi.org/10.25004/IJPSDR.2012.040206.
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Research Article
How to Cite
“PHARMACOPHORE BASED SCREENING OF EPICATECHIN AGAINST COLON CANCER”. International Journal of Pharmaceutical Sciences and Drug Research, vol. 4, no. 2, Apr. 2012, pp. 123-5, https://doi.org/10.25004/IJPSDR.2012.040206.
