期刊
JOURNAL OF CHEMISTRY
卷 2013, 期 -, 页码 -出版社
HINDAWI LTD
DOI: 10.1155/2013/783058
关键词
-
资金
- Ministry of Science and Technology of China [SB2007FY020]
Some natural alkaloids from medicinal plants, such as yohimbine and its derivatives, have been reported with adrenoceptor (AR) alpha 2 subtypes inhibiting activity. In trying to address the possible mechanism of the action, a set of homology models of AR alpha 2 was built based on MOE. After that, docking and molecular dynamics methods were used to investigate the bindingmodes of yohimbine and its 2 derivatives in the active pocket of adrenoceptor alpha 2 subtype A, B, and C. The key interactions between the 3 ligands and the 3 receptors were mapped. Binding mode analysis presents a strong identity in the key residues in each subtype. Only a few differences play the key role in modulating selectivity of yohimbine and its derivatives. These results can guide the design of new selective AR alpha 2 inhibitors.
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