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Discovery of small-molecule HIV-1 fusion and integrase inhibitors oleuropein and hydroxytyrosol: Part II. Integrase inhibition SCIE SCOPUS

Title
Discovery of small-molecule HIV-1 fusion and integrase inhibitors oleuropein and hydroxytyrosol: Part II. Integrase inhibition
Authors
Lee-Huang, SylviaHuang, Philip LinZhang, DaweiLee, Jae WookBao, JuSun, YongtaoChang, Young-TaeZhang, JohnHuang, Paul Lee
Date Issued
2007-03
Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
Abstract
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 D64-116-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. (c) 2007 Elsevier Inc. All rights reserved.
Keywords
HUMAN-IMMUNODEFICIENCY-VIRUS; ESCHERICHIA-COLI; TYPE-1; MUTATIONS; MUTANT; SITE
URI
https://oasis.postech.ac.kr/handle/2014.oak/50257
DOI
10.1016/j.bbrc.2007.01.058
ISSN
0006-291X
Article Type
Article
Citation
BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS, vol. 354, no. 4, page. 879 - 884, 2007-03
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