Evidence map›Paper›PMID 40709725›Full record

ArticleJournal of chemical information and modeling2025

Integrating Chemo- and Bioinformatics with

Ryan S Ramos, João S N de Souza, Mariana H Chaves, Joaquín M Campos, Willyenne M Dantas, Lindomar J Pena, Maracy L D S Andrade, Cleydson B R Santos

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Journal of chemical information and modeling, 2025. 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. Computational evaluation ofCurrent research in structural biology · 2026
    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

8 authors.

Ryan S RamosGraduate Program in Biotechnology and Biodiversity-Network BIONORTE, Federal University of Amapá, Macapá 68903-419, Amapá, Brazil.ORCID 0000-0003-1802-1320
João S N de SouzaChemistry Department, Federal University of Piauí, Campus Universitário Ministro Petrônio Portela, Av. Nossa Senhora de Fátima, Bairro Ininga, CEP: 64.049-550 Teresina, PI, Brazil.
Mariana H ChavesChemistry Department, Federal University of Piauí, Campus Universitário Ministro Petrônio Portela, Av. Nossa Senhora de Fátima, Bairro Ininga, CEP: 64.049-550 Teresina, PI, Brazil.
Joaquín M CamposDepartment of Pharmaceutical and Organic Chemistry, Faculty of Pharmacy, Campus of Cartuja, University of Granada, 18071 Granada, Spain.
Willyenne M DantasDepartment of Chemistry, Federal Rural University of Pernambuco, Recife 52171-900, Brazil.
Lindomar J PenaDepartment of Virology, Aggeu Magalhães Institute (IAM), Oswaldo Cruz Foundation (Fiocruz), Recife 50670-420, Brazil.
Maracy L D S AndradeLaboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences, Federal University of Amapá, 68902-280 Macapá, AP, Brazil.
Cleydson B R SantosGraduate Program in Biotechnology and Biodiversity-Network BIONORTE, Federal University of Amapá, Macapá 68903-419, Amapá, Brazil.ORCID 0000-0002-0271-335X

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

The study aims to identify potential SARS-CoV-2 inhibitors and investigate the mechanism of action on the viral ACE2 receptor and main protease (Mpro), using chemo- and bioinformatics approaches. Ligand-based virtual screening was performed in the Molport database (∼4.79 million compounds), and after applying physicochemical filters, 313 molecules with characteristics such as hydroxychloroquine were obtained. After obtaining bioactive conformations, the molecular structures were subjected to the study of pharmacokinetic predictions, in which 106 molecules presented properties for oral bioavailability, penetration of the BBB, PPB, and solubility (average). The toxicological property predictions proved plausible for the molecules, as they did not present warnings of hepatotoxicity, mutagenicity, potential risk of carcinogenicity, and LC

Indexed as

Angiotensin-Converting Enzyme 2Antiviral AgentsCoronavirus 3C ProteasesCOVID-19 Drug TreatmentSARS-CoV-2Computational BiologyCOVID-19Drug DiscoveryHumansLigandsMolecular Docking SimulationSpike Glycoprotein, CoronavirusACE2 protein, humanAngiotensin-Converting Enzyme 2Antiviral AgentsCoronavirus 3C ProteasesLigandsSpike Glycoprotein, Coronavirusspike protein, SARS-CoV-2

Identifiers

PMID40709725
PMCPMC12344719

What OpenQuestion holds

Textmetadata
LicenceCC BY
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.