Pogrebnoi, A. A. published the artcileModeling complexes of substrates with cytochrome P450 2C9, Category: benzothiophene, the main research area is modeling substrate cytochrome P450 2C9 algorithm CiS complex.
Complexes of 16 substrates with 2C9 isoform of Cytochrome P 450 complex taken from the PDB database have been modeled using 3D-QSAR algorithm CiS. The arrangement of substrate mols. and the orientation of their reaction centers with respect to the heme in modeled complexes have been analyzed. The orientation of substrate mols. in the model complexes explains the exptl. observed metabolic reactions. The results show that the CiS algorithm is capable of predicting the metabolic pathways of the modeled complexes.
Pharmaceutical Chemistry Journal published new progress about Algorithm (CiS). 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, Category: benzothiophene.
Referemce:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem