4.6 Article

Discovery of a Novel CCR5 Antagonist Lead Compound Through Fragment Assembly

期刊

MOLECULES
卷 13, 期 10, 页码 2426-2441

出版社

MDPI
DOI: 10.3390/molecules13102426

关键词

CCR5 antagonist; fragment assembly; HIV-1; molecular modeling

资金

  1. 863 Hi-Tech Program of China [2006AA020404, 2006AA01A124]
  2. Shanghai Rising-Star Program [07QA14013]

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CCR5, as the major co-receptor for HIV-1 entry, is an attractive novel target for the pharmaceutical industry in the HIV-1 therapeutic area. In this study, based on the structures of maraviroc and 1,4-bis(4-(7-chloroquinolin-4-yl) piperazin-1-yl) butane-1,4-dione (1), which was identified using structure-based virtual screening in conjunction with a calcium mobilization assay, a series of novel small molecule CCR5 antagonists have been designed and synthesized through fragment assembly. Preliminary SARs were obtained, which are in good agreement with the molecular binding model and should prove helpful for future antagonist design. The novel scaffold presented here might also be useful in the development of maraviroc-derived second generation CCR5 antagonists.

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