Development of CXCR4 modulators by virtual HTS of a novel amide-sulfamide compound library

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• 作者：Renren Bai^a ; Qi Shi^b ; Zhongxing Liang^a ; Younghyoun Yoon^a ; Yiran Han^c ; Amber Feng^a ; Shuangping Liu^d ; Yoonhyeun Oum^a ; C. Chris Yun^c ; ^e ; ^f ; Hyunsuk Shim^a ; ^e ; ^g ; ^{hshim@emory.edu}
• 关键词：CXCR4 ; Amide-sulfamide ; Virtual HTS ; Compound library building ; Anti-inflammatory activity
• 刊名：European Journal of Medicinal Chemistry
• 出版年：2017
• 出版时间：27 January 2017
• 年：2017
• 卷：126
• 期：Complete
• 页码：464-475
• 全文大小：3186 K
• 卷排序：126

文摘

CXCR4 is a potential target for development of new anti-inflammatory drugs. A novel amide-sulfamide compound library was built for vHTS and additional screening. 30 amide-sulfamide compounds were obtained after ADMET and silico docking filtering against CXCR4. 12 selected compounds were synthesized and evaluated as CXCR4 modulators. Ig showed significantly anti-inflammatory activity both in vitro and in vivo.