ArticleJournal of chemical information and modeling2011
Identification of alternative binding sites for inhibitors of HIV-1 ribonuclease H through comparative analysis of virtual enrichment studies.
Article in Journal of chemical information and modeling, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers.
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Who cites it
22 citing papers in PubMed, 36 citations in OpenAlex.
- Design, Synthesis and Biological Evaluation of 3-Hydrazonoindolin-2-one Derivatives as Novel HIV-1 RNase H Inhibitors.Molecules (Basel, Switzerland) · 2025Article
- Recognition of HIV-1 capsid by PQBP1 licenses an innate immune sensing of nascent HIV-1 DNA.Molecular cell · 2022Article
- 1,2,4-Triazolo[1,5-Molecules (Basel, Switzerland) · 2020Article
- From cycloheptathiophene-3-carboxamide to oxazinone-based derivatives as allosteric HIV-1 ribonuclease H inhibitors.Journal of enzyme inhibition and medicinal chemistry · 2019Article
- Article
- Isatin thiazoline hybrids as dual inhibitors of HIV-1 reverse transcriptase.Journal of enzyme inhibition and medicinal chemistry · 2017Article
- Design, synthesis and antiviral evaluation of novel heteroarylcarbothioamide derivatives as dual inhibitors of HIV-1 reverse transcriptase-associated RNase H and RDDP functions.Pathogens and disease · 2017Article
- Free Energy-Based Virtual Screening and Optimization of RNase H Inhibitors of HIV-1 Reverse Transcriptase.ACS omega · 2016Article
- Studies on Cycloheptathiophene-3-carboxamide Derivatives as Allosteric HIV-1 Ribonuclease H Inhibitors.ChemMedChem · 2016Article
- Article
- Identification of mechanistically distinct inhibitors of HIV-1 reverse transcriptase through fragment screening.Proceedings of the National Academy of Sciences of the United States of America · 2015Article
- Structure of a dihydroxycoumarin active-site inhibitor in complex with the RNase H domain of HIV-1 reverse transcriptase and structure-activity analysis of inhibitor analogs.Journal of molecular biology · 2014Article
- Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge.Journal of computer-aided molecular design · 2014Article
- Inhibitor ranking through QM based chelation calculations for virtual screening of HIV-1 RNase H inhibition.PloS one · 2014Article
- Active site and allosteric inhibitors of the ribonuclease H activity of HIV reverse transcriptase.Future medicinal chemistry · 2013Review
- How does catalase release nitric oxide? A computational structure-activity relationship study.Journal of chemical information and modeling · 2013Article
- Detecting allosteric sites of HIV-1 reverse transcriptase by X-ray crystallographic fragment screening.Journal of medicinal chemistry · 2013Article
- Article
- Structural basis of the allosteric inhibitor interaction on the HIV-1 reverse transcriptase RNase H domain.Chemical biology & drug design · 2012Article
- Article
Corrections and comments
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Authors and funding
8 authors at 3 institutions in 1 country.
Funding
Abstract
The ribonuclease H (RNase H) domain on the p66 monomer of HIV-1 reverse transcriptase enzyme has become a target for inhibition. The active site is one potential binding site, but other RNase H sites can accommodate inhibitors. Using a combination of experimental and computational studies, potential new binding sites and binding modes have been identified. Libraries of compounds were screened with an experimental assay to identify actives without knowledge of the binding site. The compounds were computationally docked at putative binding sites. Based on positive enrichment of natural-product actives relative to the database of compounds, we propose that many inhibitors bind to an alternative, potentially allosteric, site centered on Q507 of p66. For a series of hydrazone compounds, a small amount of positive enrichment was obtained when active compounds were bound by induced-fit docking at the interface between the DNA:RNA substrate and the RNase H domain near residue Q500.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.