科研之友
微信
新浪微博
Facebook
分享链接
摘要
Elucidation of the metabolites' structures is the most important task to describe the complete metabolic pathway of compounds. Compared the needing of large quantity of compounds for nuclear magnetic resonance (NMR) analysis, mass spectrometry (MS) only needs low quantity of compounds to elucidate the structures of metabolites. However, the structures can just be speculated through comparison of MS/MS fragmentation mechanism between parent compound and its metabolites. Molecular docking can support the structural data obtain from MS results through predicting the most possible metabolic sites in the most possible binding orientation between compounds and protein. Therefore, the present study aims to dock alisol A into the activity cavity of cytochrome P450 3A4 (CYP3A4) which has been demonstrated to be the major drug-metabolizing enzyme involved in the metabolism of alisol A. The results showed that the methyl group besides the carbonyl group is the most possible group undergoing metabolism, which is consistent with previous experimental data. The second hydroxyl group was speculated to be another group easily undergoing metabolism, which is different with the previous experimental results in which the third hydroxyl group was considered to be the group easily undergoing metabolism. Therefore, which hydroxyl group in side chain of alisol A easily undergoing metabolism needs further investigation.
- 出版日期2014
- 单位中南大学
