Evidence map›Paper›PMID 34770768›Full record

ArticleMolecules (Basel, Switzerland)2021

Computational Analysis of Chemical Space of Natural Compounds Interacting with Sulfotransferases.

Iglika Lessigiarska, Yunhui Peng, Ivanka Tsakovska, Petko Alov, Nathalie Lagarde, Dessislava Jereva, Bruno O Villoutreix, Arnaud B Nicot, Ilza Pajeva, Tania Pencheva and 1 more

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

Article in Molecules (Basel, Switzerland), 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
0.5field-weighted citation impact, top 33% 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

1 citing paper in PubMed, 3 citations in OpenAlex.

  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

11 authors at 4 institutions in 3 countries.

Iglika LessigiarskaDepartment of QSAR and Molecular Modelling, Institute of Biophysics and Biomedical Engineering, Bulgarian Academy of Sciences, 1113 Sofia, Bulgaria.
Yunhui PengINSERM U1268 "Medicinal Chemistry and Translational Research", CiTCoM UMR 8038 CNRS-Université de Paris, 75006 Paris, France.
Ivanka TsakovskaDepartment of QSAR and Molecular Modelling, Institute of Biophysics and Biomedical Engineering, Bulgarian Academy of Sciences, 1113 Sofia, Bulgaria.ORCID 0000-0003-1389-1685
Petko AlovDepartment of QSAR and Molecular Modelling, Institute of Biophysics and Biomedical Engineering, Bulgarian Academy of Sciences, 1113 Sofia, Bulgaria.ORCID 0000-0003-1320-2173
Nathalie LagardeLaboratoire GBCM, EA7528, Conservatoire National des Arts et Métiers, 2 Rue Conté, Hésam Université, 75003 Paris, France.
Dessislava JerevaDepartment of QSAR and Molecular Modelling, Institute of Biophysics and Biomedical Engineering, Bulgarian Academy of Sciences, 1113 Sofia, Bulgaria.
Bruno O VilloutreixINSERM UMR 1141, Robert-Debré Hospital, 75019 Paris, France.ORCID 0000-0002-6456-7730
Arnaud B NicotINSERM, Nantes Université, Center for Research in Transplantation and Translational Immunology, UMR 1064, ITUN, F-44000 Nantes, France.ORCID 0000-0003-2695-3304
Ilza PajevaDepartment of QSAR and Molecular Modelling, Institute of Biophysics and Biomedical Engineering, Bulgarian Academy of Sciences, 1113 Sofia, Bulgaria.ORCID 0000-0001-5412-1586
Tania PenchevaDepartment of QSAR and Molecular Modelling, Institute of Biophysics and Biomedical Engineering, Bulgarian Academy of Sciences, 1113 Sofia, Bulgaria.ORCID 0000-0002-1439-8895
Maria A MitevaINSERM U1268 "Medicinal Chemistry and Translational Research", CiTCoM UMR 8038 CNRS-Université de Paris, 75006 Paris, France.
Bulgarian Academy of Sciences · BGCentre National de la Recherche Scientifique · FRInserm · FRConservatoire National des Arts et Métiers · FR

Funding

Agence Nationale de la Recherche ToxMEBulgarian Ministry of Education and Science DCM # 577/17.08.2018CampusFrance Rila
6 · The paper itself

Abstract

The aim of this study was to investigate the chemical space and interactions of natural compounds with sulfotransferases (SULTs) using ligand- and structure-based in silico methods. An in-house library of natural ligands (hormones, neurotransmitters, plant-derived compounds and their metabolites) reported to interact with SULTs was created. Their chemical structures and properties were compared to those of compounds of non-natural (synthetic) origin, known to interact with SULTs. The natural ligands interacting with SULTs were further compared to other natural products for which interactions with SULTs were not known. Various descriptors of the molecular structures were calculated and analyzed. Statistical methods (ANOVA, PCA, and clustering) were used to explore the chemical space of the studied compounds. Similarity search between the compounds in the different groups was performed with the ROCS software. The interactions with SULTs were additionally analyzed by docking into different experimental and modeled conformations of SULT1A1. Natural products with potentially strong interactions with SULTs were outlined. Our results contribute to a better understanding of chemical space and interactions of natural compounds with SULT enzymes and help to outline new potential ligands of these enzymes.

Indexed as

Molecular Docking SimulationMolecular Dynamics SimulationBiological ProductsCluster AnalysisFlavonoidsLigandsMolecular StructurePolyphenolsStructure-Activity RelationshipSulfotransferasesBiological ProductsFlavonoidsLigandsPolyphenolsSulfotransferasesANOVAchemical spacecluster analysisdockingflavonoidnatural compoundsPCApolyphenolsulfotransferaseSULT1A1

Identifiers

PMID34770768
PMCPMC8588419
OpenAlexW3205088311

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.