Thorsteinson, Nels published the artcileIn silico identification of anthropogenic chemicals as ligands of zebrafish sex hormone binding globulin, Quality Control of 1139-46-4, the publication is Toxicology and Applied Pharmacology (2009), 234(1), 47-57, database is CAplus and MEDLINE.
Anthropogenic compounds with the capacity to interact with the steroid-binding site of sex hormone binding globulin (SHBG) pose health risks to humans and other vertebrates including fish. Building on studies of human SHBG, the authors have applied in silico drug discovery methods to identify potential binders for SHBG in zebrafish (Danio rerio) as a model aquatic organism. Computational methods, including; homol. modeling, mol. dynamics simulations, virtual screening, and 3D QSAR anal., successfully identified 6 non-steroidal substances from the ZINC chem. database that bind to zebrafish SHBG (zfSHBG) with low-micromolar to nanomolar affinities, as determined by a competitive ligand-binding assay. The authors also screened 80,000 com. substances listed by the European Chems. Bureau and Environment Canada, and 6 non-steroidal hits from this in silico screen were tested exptl. for zfSHBG binding. All 6 of these compounds displaced the [3H]5α-dihydrotestosterone used as labeled ligand in the zfSHBG screening assay when tested at a 33 μM concentration, and 3 of them (hexestrol, 4-tert-octylcatechol, and dihydrobenzo(a)pyren-7(8H)-one) bind to zfSHBG in the micromolar range. The study demonstrates the feasibility of large-scale in silico screening of anthropogenic compounds that may disrupt or highjack functionally important protein:ligand interactions. Such studies could increase the awareness of hazards posed by existing com. chems. at relatively low cost.
Toxicology and Applied Pharmacology published new progress about 1139-46-4. 1139-46-4 belongs to alcohols-buliding-blocks, auxiliary class Benzene,Phenol, name is 4-(2,4,4-Trimethylpentan-2-yl)benzene-1,2-diol, and the molecular formula is C18H17N5O3, Quality Control of 1139-46-4.
Referemce:
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