标题：Design, Synthesis, and Biological Evaluation of Novel Benzoyl Diarylamine/ether Derivatives as Potential Anti-HIV-1 Agents
作者：Zhang, Lingzi; Guo, Jian; Liu, Xin; Liu, Huiqing; De Clercq, Erik; Pannecouque, Christophe; Liu, Xinyong
作者机构：[Zhang, Lingzi; Guo, Jian; Liu, Xin; Liu, Xinyong] Shandong Univ, Sch Pharmaceut Sci, Minist Educ, Dept Med Chem,Key Lab Chem Biol, Jinan 250012, Shan 更多
通讯作者地址：[Liu, XY]Shandong Univ, Sch Pharmaceut Sci, Minist Educ, Dept Med Chem,Key Lab Chem Biol, 44 West Culture Rd, Jinan 250012, Shandong, Peoples R China.
来源：CHEMICAL BIOLOGY & DRUG DESIGN
关键词：anti-HIV-1 activity; HIV-1; molecular modeling; NNRTIs; synthesis
摘要：A series of benzoyl diarylamine/ether derivatives were designed, synthesized, and evaluated for their activity against human immunodeficiency virus (HIV) in MT-4 cells. Three compounds (3b, 5a, and 6a1) exhibited moderate activities against wild-type (wt) HIV-1 with EC50 values ranging from 11 to 56m. Among them, compound 5a was the most potent inhibitor with a novel chemical skeleton, affording a new lead compound for further molecular optimization. An enzyme assay was also implemented to confirm the binding target of the active compounds represented by 6a1. Molecular simulation studies on compound 5a, 6a1, and 7a4 were carried out to understand their binding mode with wt HIV-1 reverse transcriptase (RT) and provided useful information for further rational design of NNRTIs.