title: Computational study of binding affinity to nuclear receptors for some cosmetic ingredients.
abstract: We studied the ingredients of cosmetic products as potential endocrine disruptors (ED) by in silico methods (docking). The structures of 14 human nuclear receptors have been retrieved from the protein data bank (PDB). We only considered the mechanism linked with direct binding to nuclear receptors with well-defined crystal structures. Predictions were performed using the Endocrine Disruptome docking program http://endocrinedisruptome.ki.si/ (Kolšek et al., 2013). 122 compounds were estimated to be possible endocrine disruptors bind to at least one of the receptors, 21 of them which are predicted to be probable toxicants for endocrine disruption as they bind to more than five receptors simultaneously. According to the literature survey and lack of experimental data it remains a challenge to prove or disprove the in silico results experimentally also for other potential endocrine disruptors.
authors.affiliation: National Institute of Chemistry, Hajdrihova 19, SI-1000 Ljubljana, Slovenia.
authors.forename: Alja
authors.initials: A
authors.lastname: Plošnik
authors.affiliation: National Institute of Chemistry, Hajdrihova 19, SI-1000 Ljubljana, Slovenia.
authors.forename: Marjan
authors.initials: M
authors.lastname: Vračko
authors.affiliation: National Institute of Chemistry, Hajdrihova 19, SI-1000 Ljubljana, Slovenia. Electronic address: janez.mavri@ki.si.
authors.forename: Janez
authors.initials: J
authors.lastname: Mavri
mesh_terms: D003198:Computer Simulation; D003358:Cosmetics / Q000737:chemistry*; D052244:Endocrine Disruptors / Q000737:chemistry; D006801:Humans; D008956:Models, Chemical; D018160:Receptors, Cytoplasmic and Nuclear
chemical_list: D003358:Cosmetics; D052244:Endocrine Disruptors; D018160:Receptors, Cytoplasmic and Nuclear
keywords: Cosmetic ingredients; Endocrine disruption; In silico; Molecular docking; Nuclear receptors