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A CoMFA Study of Phenoxypyridine-Based JNK3 Inhibitors Using Various Partial Charge Schemes
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  • A CoMFA Study of Phenoxypyridine-Based JNK3 Inhibitors Using Various Partial Charge Schemes
  • A CoMFA Study of Phenoxypyridine-Based JNK3 Inhibitors Using Various Partial Charge Schemes
저자명
Balasubramanian. Pavithra K.,Balupuri. Anand,Cho. Seung Joo
간행물명
Journal of the Chosun Natural Science
권/호정보
2014년|7권 1호|pp.45-49 (5 pages)
발행정보
조선대학교 기초과학연구원
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
서지반출

기타언어초록

The (c-Jun N-terminal kinase 3) JNK3 is a potential therapeutic target for various neurological disorders. Here, a three dimensional quantitative structure-activity relationship (3D-QSAR) study on phenoxypyridine as JNK3 inhibitors was performed to rationalize the structural requirements responsible for the inhibitory activity of these compounds. The comparative molecular field analysis (CoMFA) using different partial atomic charges, was employed to understand the structural factors affecting JNK3 inhibitory potency. The Gasteiger-Marsili yielded a CoMFA model with cross-validated correlation coefficient ($q^2$) of 0.54 and non-cross-validated correlation coefficient ($r^2$) of 0.93 with five components. Furthermore, contour maps suggested that bulky substitution with oxygen atom in $R^3$ position could enhance the activity considerably. The work suggests that further chemical modifications of the compounds could lead to enhanced activity and could assist in the design of novel JNK3 inhibitors.