Structure tuning of pyrazolylpyrrole derivatives as ERK inhibitors utilizing dual tools; 3D-QSAR and side-chain hopping

Mi Hyun Kim, Jae Yoon Chung, Jae Sang Ryu, Jung Mi Hah

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

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.

Original languageEnglish
Pages (from-to)4900-4904
Number of pages5
JournalBioorganic and Medicinal Chemistry Letters
Volume21
Issue number16
DOIs
StatePublished - 15 Aug 2011

Bibliographical note

Funding Information:
This work was supported by Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology (2009-0087992; J.M.H.).

Keywords

  • 3D-QSAR
  • Anticancer agent
  • ERK inhibitors
  • Pyrazolylpyrrole
  • Side-chain hopping

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