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Structure tuning of pyrazolylpyrrole derivatives as ERK inhibitors utilizing dual tools
- Title
- Structure tuning of pyrazolylpyrrole derivatives as ERK inhibitors utilizing dual tools; 3D-QSAR and side-chain hopping
- Title
- 3D-QSAR and side-chain hopping
- Author
- 하정미
- Keywords
- Pyrazolylpyrrole; Anticancer agent; ERK inhibitors; 3D-QSAR; Side-chain hopping
- Issue Date
- 2011-08
- Publisher
- PERGAMON-ELSEVIER SCIENCE LTD
- Citation
- BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, v. 21, NO. 16, Page. 4900-4904
- Abstract
- The ERK pathway is a well-known therapeutic target of cancer treatment with great advantage of selectivity between normal cells and cancer cells, and the number of direct ERK kinase inhibitors is quite limited considering large number of available ERK structure from PDB. Therefore, we tried to combine 3D-QSAR with side-chain hopping in an attempt to produce novel structures as ERK inhibitors. The predictive models with q(2) value of 0.867, r(2) value of 0.991 in CoMFA and q(2) value of 0.628, r(2) value of 0.950 in CoMSIA were used to select effective compounds from new library generated from side-chain hopping by CombiGlide. (C) 2011 Elsevier Ltd. All rights reserved.
- URI
- https://www.sciencedirect.com/science/article/pii/S0960894X11007967?via%3Dihubhttps://repository.hanyang.ac.kr/handle/20.500.11754/186140
- ISSN
- 0960-894X;1464-3405
- Appears in Collections:
- COLLEGE OF PHARMACY[E](약학대학) > PHARMACY(약학과) > Articles
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