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标题：Activities of Root-Derived Phytochemicals of Withania Somnifera on Cancer Kinase: Computational Approach
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作者：Agilandeswari P ; Swetha S ; Venkatesh Babu S 等
期刊名称：International Journal of Innovative Research in Science, Engineering and Technology
印刷版ISSN：2347-6710
电子版ISSN：2319-8753
出版年度：2017
卷号：6
期号：2
页码：1654
DOI：10.15680/IJIRSET.2017.0602032
出版社：S&S Publications
摘要：Cancer is an uncontrolled growth of abnormal cells in the body. Cancerous cells are malignant in natureand kinase enzyme is essential for the survival and/or proliferation of the cancer cell. In this context, kinase inhibitorshave been extensively investigated as anti-cancer drugs. In the presence of kinase inhibitors, the cancer is unable toproliferate or survive. Natural compounds are important sources of drugs. The present investigation concentrates ondiscovering anti-cancer compounds that are present in Withania somnifera, a medicinal plant belonging to Solanaceaefamily. In the current study, phytochemicals of Withania somnifera (Root) is identified using Gas Chromatography-Mass Spectroscopy analysis (GC-MS) to dock against the enzyme cancer kinase (PDB ID: 3COI-Crystal structure ofp38delta kinase) using iGEMDOCK v2.5.0. The results of enzyme-substrate interaction energies show that thesecompounds are active against cancer kinase. Oleic acid, a phytochemical of Withania somnifera gave best bindingenergy of -84.26 kcal/mol and showed low toxic hazard with class I in Toxtree v2.5.0. Further research on Withaniasomnifera will be useful in drug designing against cancer.
关键词：Cancer kinase; Phytochemicals; Withania somnifera; Drug designing.