Articles

Agaritine and its derivatives are potential inhibitors against HIV proteases.

Author

Gao W. N., Wei D. Q., Li Y., Gao H., Xu W. R., Li A. X., Chou K. C.

Journal

Journal of Medicinal Chemistry

Volume

3

Issue ID

3

Page

221-6

Date

2007 May

Keyword

*Computer Simulation
HIV Protease/metabolism
HIV Protease Inhibitors/*chemistry
Humans
Phenylhydrazines/chemistry/*pharmacology
Protein Binding
Structure-Activity Relationship
Thermodynamics

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.

Language

English