Evidence map›Paper›PMID 34246921›Full record

ArticleEuropean journal of medicinal chemistry2021

Design of gp120 HIV-1 entry inhibitors by scaffold hopping via isosteric replacements.

Ildar R Iusupov, Francesca Curreli, Evgeniy A Spiridonov, Pavel O Markov, Shahad Ahmed, Dmitry S Belov, Ekaterina V Manasova, Andrea Altieri, Alexander V Kurkin, Asim K Debnath

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in European journal of medicinal chemistry, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it
0cells of the map it votes in
1citing 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

1 citing paper in PubMed.

  1. Review
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

10 authors.

Ildar R IusupovEDASA Scientific, Scientific Campus, Moscow State University, Leninskie Gory Bld. 75, 77-101b, Moscow, 119992, Russia.
Francesca CurreliLaboratory of Molecular Modeling & Drug Design, Lindsley F. Kimball Research Institute, New York Blood Center, 310 E 67th Street, New York, 10065, New York, United States.
Evgeniy A SpiridonovEDASA Scientific, Scientific Campus, Moscow State University, Leninskie Gory Bld. 75, 77-101b, Moscow, 119992, Russia.
Pavel O MarkovEDASA Scientific, Scientific Campus, Moscow State University, Leninskie Gory Bld. 75, 77-101b, Moscow, 119992, Russia.
Shahad AhmedLaboratory of Molecular Modeling & Drug Design, Lindsley F. Kimball Research Institute, New York Blood Center, 310 E 67th Street, New York, 10065, New York, United States.
Dmitry S BelovEDASA Scientific, Scientific Campus, Moscow State University, Leninskie Gory Bld. 75, 77-101b, Moscow, 119992, Russia.
Ekaterina V ManasovaEDASA Scientific, Scientific Campus, Moscow State University, Leninskie Gory Bld. 75, 77-101b, Moscow, 119992, Russia.
Andrea AltieriEDASA Scientific, Scientific Campus, Moscow State University, Leninskie Gory Bld. 75, 77-101b, Moscow, 119992, Russia. Electronic address: aaltieri@edasascientific.com.
Alexander V KurkinEDASA Scientific, Scientific Campus, Moscow State University, Leninskie Gory Bld. 75, 77-101b, Moscow, 119992, Russia. Electronic address: kurkin@edasascinetific.com.
Asim K DebnathLaboratory of Molecular Modeling & Drug Design, Lindsley F. Kimball Research Institute, New York Blood Center, 310 E 67th Street, New York, 10065, New York, United States. Electronic address: adebnath@nybc.org.

Funding

Design of inhibitors targeted to the CD4 binding site on HIV-1 gp120R01AI104416 · NIAID · NEW YORK BLOOD CENTER · PI DEBNATH, ASIM K · 2013 to 2022
$7.9M
NIAID NIH HHS R01 AI104416
6 · The paper itself

Abstract

We present the development of alternative scaffolds and validation of their synthetic pathways as a tool for the exploration of new HIV gp120 inhibitors based on the recently discovered inhibitor of this class, NBD-14136. The new synthetic routes were based on isosteric replacements of the amine and acid precursors required for the synthesis of NBD-14136, guided by molecular modeling and chemical feasibility analysis. To ensure that these synthetic tools and new scaffolds had the potential for further exploration, we eventually tested few representative compounds from each newly designed scaffold against the gp120 inhibition assay and cell viability assays.

Indexed as

Drug DesignBinding SitesCell LineCell SurvivalHIV-1HIV Envelope Protein gp120HIV Fusion InhibitorsHumansMolecular Docking SimulationStructure-Activity RelationshipThiazolesVirus InternalizationHIV Envelope Protein gp120HIV Fusion InhibitorsThiazolesDrug discoverygp120HIVLead optimizationScreeningSynthesis

Identifiers

PMID34246921
PMCPMC8511295

What OpenQuestion holds

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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.