Evidence map›Paper›PMID 34713377›Full record

ArticleJournal of computer-aided molecular design2021

Encoding mu-opioid receptor biased agonism with interaction fingerprints.

R Bruno Hernández-Alvarado, Abraham Madariaga-Mazón, Fernando Cosme-Vela, Andrés F Marmolejo-Valencia, Adel Nefzi, Karina Martinez-Mayorga

Abstract read
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In one paragraph

Article in Journal of computer-aided molecular design, 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. Article
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

6 authors.

R Bruno Hernández-AlvaradoInstituto de Química, Universidad Nacional Autónoma de México, Mexico City, Mexico.ORCID 0000-0001-6176-9639
Abraham Madariaga-MazónInstituto de Química, Universidad Nacional Autónoma de México, Mexico City, Mexico. amadariaga@iquimica.unam.mx.ORCID 0000-0002-8938-1318
Fernando Cosme-VelaInstituto de Química, Universidad Nacional Autónoma de México, Mexico City, Mexico.ORCID 0000-0002-8559-6856
Andrés F Marmolejo-ValenciaFacultad de Química, Universidad Nacional Autónoma de México, Mexico City, Mexico.ORCID 0000-0002-3593-9005
Adel NefziCenter for Translational Science, Florida International University, Port St. Lucie, FL, USA.
Karina Martinez-MayorgaInstituto de Química, Universidad Nacional Autónoma de México, Mexico City, Mexico. kmtzm@unam.mx.ORCID 0000-0002-6974-7941

Funding

Synthesis and in vitro and in vivo screening of fused and tethered heterocyclic peptidomimetics for the discovery of new analgesics with decreased side effectsR33DA044425 · NIDA · TORREY PINES INST FOR MOLECULAR STUDIES · PI MCLAUGHLIN, JAY P., NEFZI, ADEL · 2020 to 2022
$922k
Innovative approaches to oligoheterocyclic peptidomimeticsR03DA025850 · NIDA · TORREY PINES INST FOR MOLECULAR STUDIES · PI NEFZI, ADEL · 2009 to 2010
$450k
NIDA NIH HHS R03 DA025850NIDA NIH HHS R33 DA044425NIDA NIH HHS R33DA044425
6 · The paper itself

Abstract

Opioids are potent painkillers, however, their therapeutic use requires close medical monitoring to diminish the risk of severe adverse effects. The G-protein biased agonists of the μ-opioid receptor (MOR) have shown safer therapeutic profiles than non-biased ligands. In this work, we performed extensive all-atom molecular dynamics simulations of two markedly biased ligands and a balanced reference molecule. From those simulations, we identified a protein-ligand interaction fingerprint that characterizes biased ligands. Then, we built and virtually screened a database containing 68,740 ligands with proven or potential GPCR agonistic activity. Exemplary molecules that fulfill the interacting pattern for biased agonism are showcased, illustrating the usefulness of this work for the search of biased MOR ligands and how this contributes to the understanding of MOR biased signaling.

Indexed as

AlgorithmsAnalgesics, OpioidGTP-Binding ProteinsLigandsMolecular Docking SimulationMolecular Dynamics SimulationProtein BindingReceptors, Opioid, muSignal TransductionAnalgesics, OpioidGTP-Binding ProteinsLigandsReceptors, Opioid, muBiased agonismBiased factorHerkinorinMu-opioid receptorProtein–ligand interaction fingerprintVirtual screening

Identifiers

What OpenQuestion holds

Textmetadata
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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.