| Docking of C12 to CYP 2E1.

| Docking of C12 to CYP 2E1.

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Xanthates (alkyl or aryl derivatives of dithiocarbonic acid) have been shown to be selective mechanism-based inactivators of cytochromes P450 2B1/2B6 and 2E1 due to covalent binding of a reactive intermediate to apoprotein after double hydrogen abstraction at α-carbon atom, suggesting interaction of the xanthate dithiocarbonic head with the enzyme...

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Context 1
... score results from the docking of C12 to 2E1 and 4A11 are presented in Tables 1, 2, respectively. E_conf is the conformation energy of C12. ...
Context 2
... Tables 1, 2 the minimum and maximum values for the best 10 docking poses of C12, and the values for the best poses (Figures 5, 6), are presented. The best 10 poses had similar S-values with difference less than 3.5 kcal/mol. ...

Citations

... Recently, its expression by the healthy sinusoidal endothelial cells (SECs) was documented [17] . CYP2E1 is responsible for ω-1 hydroxylation of the saturated fatty acids [18] as an alternative metabolic pathway to their ß-oxidation in the mitochondria and peroxisomes [19,20] . ...
... Damage to the enzymatic system of humans and animals (e.g., rats, and mice) was reported. They are selective mechanism-based inactivators (Stoyanova, Lessigiarska, Mikov, Pajeva, & Yanev, 2017) of Cytochromes such as cytochrome P450 2B6 P450 2B1 (Stoyanova et al., 2017;Yanev, Kent, Roberts, Ballou, & Hollenberg, 2000) and Cytochrome P450 2E1 (Stoyanova et al., 2017). Xanthates are likely to interact differently with the active sites of similar cytochromes, including those of cytochrome P450 isomorphs, CYP4A11, and CYP2E1, which are involved in fatty acid metabolism. ...
... Damage to the enzymatic system of humans and animals (e.g., rats, and mice) was reported. They are selective mechanism-based inactivators (Stoyanova, Lessigiarska, Mikov, Pajeva, & Yanev, 2017) of Cytochromes such as cytochrome P450 2B6 P450 2B1 (Stoyanova et al., 2017;Yanev, Kent, Roberts, Ballou, & Hollenberg, 2000) and Cytochrome P450 2E1 (Stoyanova et al., 2017). Xanthates are likely to interact differently with the active sites of similar cytochromes, including those of cytochrome P450 isomorphs, CYP4A11, and CYP2E1, which are involved in fatty acid metabolism. ...
... Damage to the enzymatic system of humans and animals (e.g., rats, and mice) was reported. They are selective mechanism-based inactivators (Stoyanova, Lessigiarska, Mikov, Pajeva, & Yanev, 2017) of Cytochromes such as cytochrome P450 2B6 P450 2B1 (Stoyanova et al., 2017;Yanev, Kent, Roberts, Ballou, & Hollenberg, 2000) and Cytochrome P450 2E1 (Stoyanova et al., 2017). Xanthates are likely to interact differently with the active sites of similar cytochromes, including those of cytochrome P450 isomorphs, CYP4A11, and CYP2E1, which are involved in fatty acid metabolism. ...