CHOSUN

Pharmacophore Based Screening and Molecular Docking Study of PI3K Inhibitors

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Author(s)
Mottadi Rupa Thirumurthy Madhavan
Issued Date
2016
Keyword
PI3K Non-small Cell Lung Cancer 3D Pharmacophore
Abstract
Non-small cell lung cancer (NSCLC) is the leading cause of cancer-related mortality worldwide. Phosphoinositide 3-kinases (PI3Ks) play important role in Non-Small Cell Lung Cancer. PI3Ks constitute a lipid kinase family which modulates the function of numerous substrates involved in the regulation of cell survival, cell cycle progression and cellular growth. Herein, we describe the ligand based pharmacophore combined with molecular docking studies methods to identify new potent PI3K inhibitors. Several pharmacophore models were generated and validated by Guner-Henry scoring Method. The best models were utilized as 3D pharmacophore query to screen against ZINC database (Chemical and Natural) and the retrieved hits were further validated by fitness score, Lipinski's rule of five. Finally four compounds were found to have good potential and they may act as novel lead compounds for PI3K inhibitor designing
Publisher
조선대학교 기초과학연구원
Citation
Mottadi Rupa. (2016). Pharmacophore Based Screening and Molecular Docking Study of PI3K Inhibitors, 조선자연과학논문집 | Vol.9, No.1 p.41 ~ p.61
Type
Laboratory article
ISSN
2005-1042
URI
https://oak.chosun.ac.kr/handle/2020.oak/17303
http://www.chosun.ac.kr/user/indexSub.do?codyMenuSeq=24427455&siteId=ricns&dum=dum&boardId=175013&page=1&command=list&categoryId=266501&categoryDepth=0010
Appears in Collections:
2016 > Vol.9, No.1
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