Froimowitz M, George C
Pharm-Eco Laboratories, Lexington, Massachusetts 02173-7800, USA.
J Chem Inf Comput Sci. 1998 May-Jun;38(3):506-10. doi: 10.1021/ci980401m.
A conformational analysis has been performed on the antidepressant bupropion using the MM3-92 program. In addition, the structure of the compound in the crystal state was obtained. There is good agreement between the computed global minimum and the structure observed by crystallography. The three-dimensional structure of the preferred conformer of bupropion is consistent with the three-dimensional structures of other dopamine reuptake blockers such as cocaine, CFT, and methylphenidate.
已使用MM3 - 92程序对抗抑郁药安非他酮进行了构象分析。此外，还获得了该化合物晶体状态下的结构。计算得到的全局最小值与晶体学观察到的结构之间有很好的一致性。安非他酮优选构象异构体的三维结构与其他多巴胺再摄取阻滞剂如可卡因、CFT和哌甲酯的三维结构一致。
