Evidence map›Paper›PMID 30785281›Full record

ArticleJournal of medicinal chemistry2019

Structure-Based in Silico Screening Identifies a Potent Ebolavirus Inhibitor from a Traditional Chinese Medicine Library.

Faraz Shaikh, Yuguang Zhao, Luis Alvarez, Maria Iliopoulou, Christopher Lohans, Christopher J Schofield, Sergi Padilla-Parra, Shirley W I Siu, Elizabeth E Fry, Jingshan Ren and 1 more

Erratum issuedAbstract read
In one paragraph

Article in Journal of medicinal chemistry, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 27 papers.

0numbers the graph read from it
0cells of the map it votes in
27citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

27 citing papers in PubMed.

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  11. Review
  12. Ebola Entry Inhibitors Discovered fromInternational journal of molecular sciences · 2022
    Article
  13. Article
  14. Article
  15. Article
  16. Article
  17. Review
  18. Discovery of HIV entry inhibitors via a hybrid CXCR4 and CCR5 receptor pharmacophore-based virtual screening approach.European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences · 2020
    Article
  19. Article
  20. Article
4 · The record

Corrections and comments

5 · Who and what money

Authors and funding

11 authors.

Faraz ShaikhDepartment of Computer and Information Science, Faculty of Science and Technology , University of Macau , E11, Macau 999078 , China.ORCID 0000-0003-4664-2319
Yuguang ZhaoDivision of Structural Biology , University of Oxford , The Henry Wellcome Building for Genomic Medicine , Headington, Oxford OX3 7BN , U.K.
Luis AlvarezDivision of Structural Biology , University of Oxford , The Henry Wellcome Building for Genomic Medicine , Headington, Oxford OX3 7BN , U.K.
Maria IliopoulouDivision of Structural Biology , University of Oxford , The Henry Wellcome Building for Genomic Medicine , Headington, Oxford OX3 7BN , U.K.
Christopher LohansDepartment of Chemistry , University of Oxford , Mansfield Road , Oxford OX1 3TA , U.K.ORCID 0000-0003-1094-0349
Christopher J SchofieldDepartment of Chemistry , University of Oxford , Mansfield Road , Oxford OX1 3TA , U.K.ORCID 0000-0002-0290-6565
Sergi Padilla-ParraDivision of Structural Biology , University of Oxford , The Henry Wellcome Building for Genomic Medicine , Headington, Oxford OX3 7BN , U.K.
Shirley W I SiuDepartment of Computer and Information Science, Faculty of Science and Technology , University of Macau , E11, Macau 999078 , China.ORCID 0000-0002-3695-7758
Elizabeth E FryDivision of Structural Biology , University of Oxford , The Henry Wellcome Building for Genomic Medicine , Headington, Oxford OX3 7BN , U.K.
Jingshan RenDivision of Structural Biology , University of Oxford , The Henry Wellcome Building for Genomic Medicine , Headington, Oxford OX3 7BN , U.K.ORCID 0000-0003-4015-1404
David I StuartDivision of Structural Biology , University of Oxford , The Henry Wellcome Building for Genomic Medicine , Headington, Oxford OX3 7BN , U.K.ORCID 0000-0002-3426-4210

Funding

Medical Research Council G1100525Medical Research Council MR/N00065X/1Wellcome TrustWellcome Trust 101122/Z/13/Z
6 · The paper itself

Abstract

Potent Ebolavirus (EBOV) inhibitors will help to curtail outbreaks such as that which occurred in 2014-16 in West Africa. EBOV has on its surface a single glycoprotein (GP) critical for viral entry and membrane fusion. Recent high-resolution complexes of EBOV GP with a variety of approved drugs revealed that binding to a common cavity prevented fusion of the virus and endosomal membranes, inhibiting virus infection. We performed docking experiments, screening a database of natural compounds to identify those likely to bind at this site. Using both inhibition assays of HIV-1-derived pseudovirus cell entry and structural analyses of the complexes of the compounds with GP, we show here that two of these compounds attach in the common binding cavity, out of eight tested. In both cases, two molecules bind in the cavity. The two compounds are chemically similar, but the tighter binder has an additional chlorine atom that forms good halogen bonds to the protein and achieves an IC

Indexed as

Medicine, Chinese TraditionalAntiviral AgentsBiological ProductsComputer SimulationCrystallography, X-RayDrug DiscoveryEbolavirusGlycoproteinsHEK293 CellsHigh-Throughput Screening AssaysHumansInhibitory Concentration 50Microbial Sensitivity TestsReproducibility of ResultsAntiviral AgentsBiological ProductsGlycoproteins

Identifiers

PMID30785281
PMCPMC6441942

What OpenQuestion holds

Textmetadata
Read underepoch 390

Registered trials

None linked

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.