Evidence map›Paper›PMID 33970798›Full record

ArticleJournal of biomolecular structure & dynamics2022

A higher flexibility at the SARS-CoV-2 main protease active site compared to SARS-CoV and its potentialities for new inhibitor virtual screening targeting multi-conformers.

Rafael E O Rocha, Elton J F Chaves, Pedro H C Fischer, Leon S C Costa, Igor Barden Grillo, Luiz E G da Cruz, Fabiana C Guedes, Carlos H da Silveira, Marcus T Scotti, Alex D Camargo and 5 more

Open access · greenAbstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Journal of biomolecular structure & dynamics, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.

0numbers the graph read from it
0cells of the map it votes in
6citing papers in PubMed
3.0field-weighted citation impact, top 8% of its field
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

6 citing papers in PubMed, 24 citations in OpenAlex.

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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

15 authors at 6 institutions in 2 countries.

Rafael E O RochaLaboratory of Molecular Modeling and Drug Design, Department of Biochemistry and Imunology, Institute of Biological Sciences, Universidade Federal de Minas Gerais, Belo Horizonte, Brazil.
Elton J F ChavesLaboratory of Computational and Quantum Chemistry, Department of Chemistry, Universidade Federal da Paraíba, João Pessoa, Brazil.ORCID 0000-0001-8573-2216
Pedro H C FischerLaboratory of Molecular Modeling and Bioinformatics, Department of Exact and Biological Sciences, Universidade Federal de São João Del Rei, Sete Lagoas, Brazil.
Leon S C CostaComp. Modeling Coordination, Laboratório Nacional de Computação Científica, Petrópolis, Brazil.
Igor Barden GrilloLaboratory of Computational and Quantum Chemistry, Department of Chemistry, Universidade Federal da Paraíba, João Pessoa, Brazil.
Luiz E G da CruzLaboratory of Computational and Quantum Chemistry, Department of Chemistry, Universidade Federal da Paraíba, João Pessoa, Brazil.
Fabiana C GuedesStructural Bioinformatic Laboratory, Institute of Technological Sciences, Universidade Federal de Itajubá, Itabira, Brazil.
Carlos H da SilveiraStructural Bioinformatic Laboratory, Institute of Technological Sciences, Universidade Federal de Itajubá, Itabira, Brazil.ORCID 0000-0001-6979-8469
Marcus T ScottiGraduate Program in Natural and Synthetic Bioactive Products; Universidade Federal da Paraíba, João Pessoa, Brazil.ORCID 0000-0003-4863-8057
Alex D CamargoComputational Biology Laboratory, Center for computational sciences, Universidade Federal do Rio Grande, Rio Grande, Brazil.
Karina S MachadoComputational Biology Laboratory, Center for computational sciences, Universidade Federal do Rio Grande, Rio Grande, Brazil.
Adriano V WerhliComputational Biology Laboratory, Center for computational sciences, Universidade Federal do Rio Grande, Rio Grande, Brazil.
Rafaela S FerreiraLaboratory of Molecular Modeling and Drug Design, Department of Biochemistry and Imunology, Institute of Biological Sciences, Universidade Federal de Minas Gerais, Belo Horizonte, Brazil.
Gerd B RochaLaboratory of Computational and Quantum Chemistry, Department of Chemistry, Universidade Federal da Paraíba, João Pessoa, Brazil.ORCID 0000-0001-9805-9497
Leonardo H F de LimaLaboratory of Molecular Modeling and Bioinformatics, Department of Exact and Biological Sciences, Universidade Federal de São João Del Rei, Sete Lagoas, Brazil.ORCID 0000-0003-4346-9880
Universidade Federal da Paraíba · BRUniversidade Federal do Rio Grande · BRFederal University of São João del-Rei · BRUniversidade Federal de Itajubá · BRUniversidade Federal de Minas Gerais · BRLaboratório Nacional de Computação Científica · BR

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

The main-protease (M

Indexed as

COVID-19SARS-CoV-2Antiviral AgentsCatalytic DomainCoronavirus 3C ProteasesCysteine EndopeptidasesHumansLigandsMolecular Docking SimulationMolecular Dynamics SimulationProtease InhibitorsViral Nonstructural Proteins3C-like proteinase, SARS-CoV-2Antiviral AgentsCoronavirus 3C ProteasesCysteine EndopeptidasesLigandsProtease InhibitorsViral Nonstructural ProteinsCOVID 19metadynamics simulationmulticonformational drug targetingquantum calculationsSARS-CoV

Identifiers

PMID33970798
PMCPMC8127201
OpenAlexW3160866228

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.