Pharmacophore-Based Virtual Screening and Structural Modification of Novel Benzamide Derivatives as HBV Capsid Assembly Modulators

被引：0

作者：

Qin, Yiyang ^{[1
]}

Wang, Shengdan ^{[1
]}

Wang, Yunwen ^{[1
,2
]}

Wang, Yuan ^{[1
]}

Tao, Xuefen ^{[3
]}

Zhao, Hui ^{[1
]}

Wang, Hao ^{[1
]}

Yu, Shuang ^{[1
]}

Sheng, Rong ^{[1
,4
]}

机构：

[1] Zhejiang Univ, Coll Pharmaceut Sci, Hangzhou 310058, Peoples R China

[2] Zhejiang Univ Technol, Collaborat Innovat Ctr Yangtze River Delta Reg Gre, Hangzhou 310014, Peoples R China

[3] Taizhou Vocat & Tech Coll, Taizhou 318000, Peoples R China

[4] Zhejiang Univ, Jinhua Inst, Jinhua 321000, Peoples R China

来源：

BIOLOGICAL & PHARMACEUTICAL BULLETIN | 2023年 / 46卷 / 09期

基金：

中国国家自然科学基金;

关键词：

hepatitis B virus; capsid assembly modulator; virtual screening; novel benzamide derivative; HEPATITIS-B; MOLECULAR DOCKING; INHIBITORS; DISCOVERY;

D O I：

暂无

中图分类号：

R9 [药学];

学科分类号：

1007 ;

摘要：

Hepatitis B virus (HBV) infection is the most common cause of death from liver disease worldwide. The use of capsid assembly modulators is considered a prominent strategy for the development of novel anti-HBV therapies. We performed a pharmacophore-based virtual screening strategy, and a benzamide scaffold hit, WAI-5, was chosen for further structural optimization. A series of novel HBV capsid assembly modula-tors (CAMs) were found. Compared with the lead hit, the representative compounds 11g and 11n exhibited a 10-fold increase in anti-HBV activity with 50% effective concentration (EC50) values of 1.74 and 1.90 mu M, respectively.

引用

页码：1277 / 1288

页数：12

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