title: Agaritine and its derivatives are potential inhibitors against HIV proteases.
abstract: 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.
authors.affiliation: College of Life Science and Technology, Shanghai Jiaotong University, 800 Donglin Road, Minhang District, Shanghai, China.
authors.forename: Wei-Na
authors.initials: WN
authors.lastname: Gao
authors.forename: Dong-Qing
authors.initials: DQ
authors.lastname: Wei
authors.forename: Yun
authors.initials: Y
authors.lastname: Li
authors.forename: Hui
authors.initials: H
authors.lastname: Gao
authors.forename: Wei-Ren
authors.initials: WR
authors.lastname: Xu
authors.forename: Ai-Xiu
authors.initials: AX
authors.lastname: Li
authors.forename: Kuo-Chen
authors.initials: KC
authors.lastname: Chou
mesh_terms: D003198:Computer Simulation; D016333:HIV Protease / Q000378:metabolism; D017320:HIV Protease Inhibitors / Q000737:chemistry*; D006801:Humans; D010659:Phenylhydrazines / Q000737:chemistry / Q000494:pharmacology*; D011485:Protein Binding; D013329:Structure-Activity Relationship; D013816:Thermodynamics
chemical_list: D017320:HIV Protease Inhibitors; D010659:Phenylhydrazines; D016333:HIV Protease; C015654:agaritine