{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Voiculescu DI"],"funding":["Unitatea Executiva Pentru Finantarea Invatamantului Superior a Cercetarii Dezvoltarii si Inovarii"],"pagination":["4682"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9332102"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["27(15)"],"pubmed_abstract":["Difenoconazole is a chemical entity containing two chiral centers and having four stereoisomers: (2<i>R</i>,4<i>R</i>)-, (2<i>R</i>,4<i>S</i>)-, (2<i>S</i>,4<i>R</i>)- and (2<i>S</i>,4<i>S</i>)-difenoconazole, the marketed product containing a mixture of these isomers. Residues of difenoconazole have been identified in many agricultural products and drinking water. A computational approach has been used to evaluate the toxicological effects of the difenoconazole stereoisomers on humans. It integrates predictions of absorption, distribution, metabolism, excretion and toxicity (ADMET) profiles, prediction of metabolism sites, and assessment of the interactions of the difenoconazole stereoisomers with human cytochromes, nuclear receptors and plasma proteins by molecular docking. Several toxic"],"journal":["Molecules (Basel, Switzerland)"],"pubmed_title":["A Cheminformatics Study Regarding the Human Health Risks Assessment of the Stereoisomers of Difenoconazole."],"pmcid":["PMC9332102"],"funding_grant_id":["PN-III-P1-1.1-PD-2019-0255"],"pubmed_authors":["Ostafe V","Isvoran A","Roman DL","Voiculescu DI"],"additional_accession":[]},"is_claimable":false,"name":"A Cheminformatics Study Regarding the Human Health Risks Assessment of the Stereoisomers of Difenoconazole.","description":"Difenoconazole is a chemical entity containing two chiral centers and having four stereoisomers: (2<i>R</i>,4<i>R</i>)-, (2<i>R</i>,4<i>S</i>)-, (2<i>S</i>,4<i>R</i>)- and (2<i>S</i>,4<i>S</i>)-difenoconazole, the marketed product containing a mixture of these isomers. Residues of difenoconazole have been identified in many agricultural products and drinking water. A computational approach has been used to evaluate the toxicological effects of the difenoconazole stereoisomers on humans. It integrates predictions of absorption, distribution, metabolism, excretion and toxicity (ADMET) profiles, prediction of metabolism sites, and assessment of the interactions of the difenoconazole stereoisomers with human cytochromes, nuclear receptors and plasma proteins by molecular docking. Several toxic","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Jul","modification":"2025-04-04T21:00:40.396Z","creation":"2024-11-20T15:25:04.998Z"},"accession":"S-EPMC9332102","cross_references":{"pubmed":["35897858"],"doi":["10.3390/molecules27154682"]}}