Discovery of small-molecule HIV-1 fusion and integrase inhibitors oleuropein and hydroxytyrosol: part II. integrase inhibition.

Discovery of small-molecule HIV-1 fusion and integrase inhibitors oleuropein and hydroxytyrosol: part II. integrase inhibition. Research Abstract Details 

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Discovery of small-molecule HIV-1 fusion and integrase inhibitors oleuropein and hydroxytyrosol: part II. integrase inhibition. Abstract Text:

Sylvia Lee-Huang,Philip Lin Huang,Dawei Zhang,Jae Wook Lee,Ju Bao,Yongtao Sun,Young-Tae Chang,John Zhang,Paul Lee Huang,

We report molecular modeling and functional confirmation of Ole and HT binding to HIV-1 integrase. Docking simulations identified two binding regions for Ole within the integrase active site. Region I encompasses the conserved D64-D116-E152 motif, while region II involves the flexible loop region formed by amino acid residues 140-149. HT, on the other hand, binds to region II. Both Ole and HT exhibit favorable interactions with important amino acid residues through strong H-bonding and van der Waals contacts, predicting integrase inhibition. To test and confirm modeling predictions, we examined the effect of Ole and HT on HIV-1 integrase activities including 3'-processing, strand transfer, and disintegration. Ole and HT exhibit dose-dependent inhibition on all three activities, with EC(50)s in the nanomolar range. These studies demonstrate that molecular modeling of target-ligand interaction coupled with structural-activity analysis should facilitate the design and identification of innovative integrase inhibitors and other therapeutics.

Discovery of small-molecule HIV-1 fusion and integrase inhibitors oleuropein and hydroxytyrosol: part II. integrase inhibition. Publishing Authors By Initials

S Lee-Huang,PL Huang,D Zhang,JW Lee,J Bao,Y Sun,YT Chang,J Zhang,PL Huang,

For similar biochemical phenomena, metabolism, and nutrition: biochemical phenomena: structure-activity relationship research abstracts see: biochemical phenomena, metabolism, and nutrition: biochemical phenomena: structure-activity relationship research

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Discovery of small-molecule HIV-1 fusion and integrase inhibitors oleuropein and hydroxytyrosol: part II. integrase inhibition. Journal Published:

PUBLICATION TYPE: Research Support, N.I.H., Extr

Journal: Biochemical and biophysical research communication

VOLUME: 354

Page Numbers: 879-84

Journal Abbreviation: Biochem. Biophys. Res. Commun.

ISSN: 0006-291X

DAY: 22

MONTH: 01

YEAR: 2007

Discovery of small-molecule HIV-1 fusion and integrase inhibitors oleuropein and hydroxytyrosol: part II. integrase inhibition. Information

Number of References:

LANGUAGE: eng

NlmUniqueID: 372516

Discovery of small-molecule HIV-1 fusion and integrase inhibitors oleuropein and hydroxytyrosol: part II. integrase inhibition. Keywords Mesh Terms:

KEYWORDS: Structure-Activity Relationship

MESH TERMS: chemistry

Chemical & Substance for Abstract: Discovery of small-molecule HIV-1 fusion and integrase inhibitors oleuropein and hydroxytyrosol: part II. integrase inhibition. Information

Substance Name: HIV Integrase

Registry Number: EC 2.7.7.-

Grant and Affiliation Information for Discovery of small-molecule HIV-1 fusion and integrase inhibitors oleuropein and hydroxytyrosol: part II. integrase inhibition.

AFFILIATION: Department of Biochemistry, New York University School of Medicine, New York, NY 10016, USA. sylvia.lee-huang@med.nyu.edu

Country: United States

AGENCY: United States NCCAM

GRANT: R01-AT01383

ACRONYM: AT

MEDLINETA: Biochem Biophys Res Commun

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