Kemp, Carol A.; Flanagan, Jack U.; van Eldik, Annamaria J.; Marechal, Jean-Didier; Wolf, C. Roland; Roberts, Gordon C. K.; Paine, Mark J. I.; Sutcliffe, Michael J. published an article about the compound: 1-(Bis(4-chlorophenyl)methyl)piperazine( cas:27469-61-0,SMILESS:ClC1=CC=C(C=C1)C(N2CCNCC2)C3=CC=C(Cl)C=C3 ).Recommanded Product: 27469-61-0. Aromatic heterocyclic compounds can be classified according to the number of heteroatoms or the size of the ring. The authors also want to convey more information about this compound (cas:27469-61-0) through the article.
There has been much interest in the development of a predictive model of cytochrome P 450 2D6 particularly because this enzyme is involved in the oxidation of at least 50 drugs. Previously we have described the combined use of homol. modeling and mol. docking to correctly position a range of substrates in the CYP2D6 active site with the known sites of metabolism above the heme. Here, our approach identifies correctly the site of metabolism of the atypical (no basic nitrogen) cytochrome P 450 2D6 substrate, spirosulfonamide. The same method is used to screen a small compound database for cytochrome P 450 2D6 inhibition. A database containing 33 compounds from the National Cancer Institute database was docked into our cytochrome P 450 2D6 homol. model using the program GOLDv2.0. Exptl. IC50 values for the 33 compounds were determined; comparison with the corresponding docked scores revealed a correlation with a regression coefficient of r2 = 0.61 (q2 = 0.59). The method was able to discriminate between tight and weak binding compounds and correctly identified several novel inhibitors. The results therefore suggest that our approach, which combines homol. modeling with mol. docking, has produced a useful predictive in silico tool for cytochrome P 450 2D6 inhibition, which is best used as one filter in a multifilter database screen.
In addition to the literature in the link below, there is a lot of literature about this compound(1-(Bis(4-chlorophenyl)methyl)piperazine)Recommanded Product: 27469-61-0, illustrating the importance and wide applicability of this compound(27469-61-0).
Reference:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics