Lewis, David F. V. published the artcileQuantitative structure-activity relationships (QSARs) within substrates of human cytochromes P450 involved in drug metabolism, Recommanded Product: 2-(2,3-Dichloro-4-(thiophene-2-carbonyl)phenoxy)acetic acid, the main research area is QSAR cytochrome P450 substrate drug metabolism free energy.
The results of quant. structure-activity relation (QSAR) analyses are reported for structurally diverse series of chems. which act as substrates or inhibitors for human hepatic microsomal cytochromes P 450 (CYP). In particular, this study focuses on the major catalysts of drug metabolism in man, namely CYP1A2, CYP2B6, CYP2C9, CYP2C19, CYP2D6 and CYP3A4. It is found that good correlations (with correlation coefficients ranging from R = 0.94 to 0.99) with P 450 binding affinity (Km and KD) or competitive inhibition (Ki) values are obtained in each case, especially when consideration of hydrogen bonding parameters are included in the QSAR anal., together with the number of π-π stacking interactions.
Drug Metabolism and Drug Interactions published new progress about Free energy of binding. 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, Recommanded Product: 2-(2,3-Dichloro-4-(thiophene-2-carbonyl)phenoxy)acetic acid.
Referemce:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem