Pub. Date : 2021 Sep 15
PMID : 33991922
1 Functional Relationships(s)Download |
Sentence | Compound Name | Protein Name | Organism |
1 | In this study, complexes of BaP with CYP1A1, CYP1B1 or CYP2C19 compound I were successfully simulated by QM/MM methods and verified by metabolic clearance, and the mutagenicity of chemicals was then predicted by the BaP-7,8-epoxide-related metabolic conformation fitness (MCF) approach, which was validated by Ames tests, showing satisfying accuracy (R2 = 0.46-0.66). | Benzo(a)pyrene | cytochrome P450 family 1 subfamily B member 1 | Homo sapiens |