Sykes, Matthew J. published the artcilePrediction of Metabolism by Cytochrome P450 2C9: Alignment and Docking Studies of a Validated Database of Substrates, Related Products of benzothiophene, the main research area is cytochrome P450 2C9 substrate docking metabolism.
A validated database of 70 mols. known to undergo biotransformation by CYP2C9 was collated. The mol. alignment program ROCS was used with the query mol. flurbiprofen as a basis for predicting the correct active site orientation of the CYP2C9 database mols. The quality of the results obtained was excellent, with 39 of the first 44 mols. (89%) sorted by ROCS combination score having alignments that accounted for the exptl. observed site of oxidation Transposition of the first 39 correctly aligned mols. into the CYP2C9 active site yielded an average site of metabolism to iron heme distance of 5.21 A, in good agreement with previous exptl. observations. Mol. docking studies were also undertaken, but the results were less successful than the ROCS-based alignment method, indicating that ligand-based approaches with chem. typing are important in the prediction of metabolism by CYP2C9.
Journal of Medicinal Chemistry published new progress about Conformation. 40180-04-9 belongs to class benzothiophene, name is 2-(2,3-Dichloro-4-(thiophene-2-carbonyl)phenoxy)acetic acid, and the molecular formula is C13H8Cl2O4S, Related Products of benzothiophene.
Referemce:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem