Design, Virtual Screening and Synthesis of PPAR Agonists

Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (16): 1544-1550. Previous Articles Next Articles

PPAR激动剂的定向设计、虚拟筛选及合成

冯君, 郭彦伸, 陆颖, 郭宗儒

中国医学科学院, 北京协和医科大学药物研究所, 北京, 100050

投稿日期:2003-11-05 修回日期:2004-02-13 发布日期:2014-02-17
通讯作者: zrguo@imm.ac.cn
作者简介:郭宗儒:E-mail:zrguo@imm.ac.cn
基金资助:
北京市自然科学基金(No.7022026)和教育部博士点基金(No.20020023032)资助项目.

Design, Virtual Screening and Synthesis of PPAR Agonists

FENG Jun, GUO Yan-Shen, LU Ying, GUO Zong-Ru

Institute of Material Medica, Chinese Academy of Medical Science & Peking Union Medical College, Beijing 100050

Received:2003-11-05 Revised:2004-02-13 Published:2014-02-17

Abstract

The PPARs are members of the nuclear hormone receptor super family.A novel virtual library of PPAR agonists by structure-based drug design and combinatorial library method was described.The PPAR-LBD 3D model used for virtual screening was built by the 1K74 and 1K7l crystal structure.After DOCK program screening, which automatically simulated the interaction between the ligands and receptors, the strong-binding virtual compounds were selected and synthesized.Nine new compounds have been synthesized.Three of them exhibitpotent dual PPARα/γ agonist activity as demonstrated by in vitro binding.The activity data offered detailed molecular information for design and synthesis of new compounds.

Key words: PPAR agonist, virtual screening, DOCK

Cite this article

FENG Jun, GUO Yan-Shen, LU Ying, GUO Zong-Ru. Design, Virtual Screening and Synthesis of PPAR Agonists[J]. Acta Chimica Sinica, 2004, 62(16): 1544-1550.

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PPAR激动剂的定向设计、虚拟筛选及合成

Design, Virtual Screening and Synthesis of PPAR Agonists

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