Agaritine and its derivatives are potential inhibitors against HIV proteases

作者：Gao, Wei Na; Wei, Dong Qing^*; Li, Yun; Gao, Hui; Xu, Wei Ren; Li, Ai Xiu; Chou, Kuo Chen

来源：Medicinal Chemistry, 2007, 3(3): 221-226.

DOI：10.2174/157340607780620644

• HIV protease
• AIDS
• agaritine
• docking
• binding interaction
• derivative of chinese herbal medicine
• structure-based drug design

Agaritine, or beta-N-[gamma-L( )-glutamyl]-4-hydroxymethylphenylhydrazine, is a Chinese herbal medicine, known having the antiviral and anticancer function. However, so far no reports whatsoever have been made for its potential as an anti-HIV agent. It was observed by docking experiments for more than 9,000 compounds extracted from various Chinese medicines that the compound agaritine distinguished itself from all the others in binding to the HIV protease with the most favorable free energy. Based on this, a series of derivatives were generated by modifying agaritine. It has been observed thru an extensive docking study that some of agaritine derivatives had markedly stronger binding interaction with the HIV protease than agaritine, suggesting that these derivatives might be good candidates for developing drugs for AIDS therapy.

• 出版日期2007
• 单位天津药物研究院有限公司; 天津师范大学; 上海交通大学