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Molecular docking, simulation and binding free energy analysis of small molecules as PfHT1 inhibitors

PLoS ONE(2022)10.1371/journal.pone.0268269Source: DataRank Database

Molecular docking, simulation and binding free energy analysis of small molecules as PfHT1 inhibitors is a research paper published in PLoS ONE (2022). On theSindex it has a DataRank of 0. It has been cited 118 times.

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Open Access118 citations

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pdb doi

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›Methodology & internals

datarank_citation_only_1hop_v6· scope data_onlyMethodology

Pipeline:MetadataData-paper checkEnrichmentCitation networkScoring

Enrichment:Funding (4 grants)Impact (FWCI 9.55)OA: goldTopics (56)Linked Datasets (8)DataCite Reuse (8)IDs (PubMed, PMC, OpenAlex)Annotations (2)SDGs (2)

FAIR Checklist

Context only (not used in score)

Findable (2/2)

Has DOI
Indexed in repositories

Accessible (1/2)

Open Access

Interoperable (2/2)

DataCite relations
Linked datasets

Reusable (0/3)

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Authors (7)

Funmilayo C. Ligali ORCID,Ojochenemi A. Enejoh ORCID,Adesola Z. Musa ORCID,Oluwagbemiga Aina ORCID,Emmanuel Taiwo Idowu ORCID

Live enrichment

PubMed:36026508 PMC:PMC9417013 OpenAlex:https://openalex.org/W4293155640

National Institutes of Health

Grant: K43TW011926

European and Developing Countries Clinical Trials Partnership

Grant: TMA 2019 CDF-2782

African Academy of Sciences

Grant: APTI-18-07

National Institutes of Health

Grant: 5K43TW011926-04

Prevalence and temporal dynamics of clonal mutations associated with the risk of hematological cancer in a cohort of clinically healthy Nigerians

FWCI

9.55

Citation Percentile

1.0%

Citation Trend

2014

2023

2024

2025

2026

goldLicense: cc-by

journalhttps://journals.plos.org/plosone/article/file?id=10.1371/journal.pone.0268269&type=printable

publisherhttps://journals.plos.org/plosone/article/file?id=10.1371/journal.pone.0268269&type=printable

publisherhttps://dx.plos.org/10.1371/journal.pone.0268269

journalhttps://doi.org/10.1371/journal.pone.0268269

repositoryhttps://pubmed.ncbi.nlm.nih.gov/36026508

Fields of Study

Drug Transport and Resistance MechanismsComputational Drug Discovery MethodsHIV/AIDS drug development and treatment0301 basic medicine0303 health sciences03 medical and health sciencesAntimalarialsGlucose Transport Proteins, FacilitativeHumansMalaria, FalciparumMolecular Docking SimulationMolecular Dynamics SimulationMonosaccharide Transport ProteinsPlasmodium falciparumProtein BindingProtozoan Proteins

MeSH Terms

AntimalarialsHumansMonosaccharide Transport ProteinsPlasmodium falciparumProtein BindingProtozoan ProteinsMalaria, FalciparumGlucose Transport Proteins, FacilitativeMolecular Dynamics SimulationMolecular Docking Simulation

Keywords

Virtual screeningMolecular dynamicsPlasmodium falciparumBinding siteDocking (animal)ChemistryIn silicoStereochemistryPlasma protein bindingBiochemistryDrug discoveryBiophysicsBiologyComputational chemistryGeneMalariaMedicineMonosaccharide Transport ProteinsScienceQRGlucose Transport Proteins, FacilitativeProtozoan ProteinsMolecular Dynamics SimulationMolecular Docking SimulationAntimalarialsHumansMalaria, FalciparumResearch ArticleProtein Binding

Sustainable Development Goals

SDG 3: 3. Good healthSDG 0: Good health and well-being

Additional file 1 of CACTI: an in silico chemical analysis tool through the integration of chemogenomic data and clustering analysis

10.6084/m9.figshare.26367984.v1figshare

Additional file 1 of CACTI: an in silico chemical analysis tool through the integration of chemogenomic data and clustering analysis

10.6084/m9.figshare.26367984figshare

Additional file 2 of CACTI: an in silico chemical analysis tool through the integration of chemogenomic data and clustering analysis

10.6084/m9.figshare.26368549figshare

Additional file 3 of CACTI: an in silico chemical analysis tool through the integration of chemogenomic data and clustering analysis

10.6084/m9.figshare.26753389figshare

Additional file 4 of CACTI: an in silico chemical analysis tool through the integration of chemogenomic data and clustering analysis

10.6084/m9.figshare.26753392figshare

Additional file 2 of CACTI: an in silico chemical analysis tool through the integration of chemogenomic data and clustering analysis

10.6084/m9.figshare.26368549.v1figshare

Additional file 3 of CACTI: an in silico chemical analysis tool through the integration of chemogenomic data and clustering analysis

10.6084/m9.figshare.26753389.v1figshare

Additional file 4 of CACTI: an in silico chemical analysis tool through the integration of chemogenomic data and clustering analysis

10.6084/m9.figshare.26753392.v1figshare

Molecular docking, simulation and binding free energy analysis of small molecules as PfHT1 inhibitors

FAIR Checklist

Authors (7)

Funding (4 grants)

Impact

Open Access

Topics

Linked Datasets (8)

Annotations (Europe PMC)