藤黄酸构象的计算研究
Computational Study on the Conformations of Gambogic Acid.
作者信息
Liu Haining, Dasmahapatra Atreyi, Doerksen Robert J
机构信息
Department of Medicinal Chemistry, School of Pharmacy, University of Mississippi, University MS 38677-1848 USA.
出版信息
Chem Phys Lett. 2011 Aug 5;511(4-6):405-412. doi: 10.1016/j.cplett.2011.06.035.
Abstract
The conformations of gambogic acid were studied using force fields, MM3*, AMBER*, MMFFs and OPLS2005, and B3LYP methods. In a model molecule, only the MM3* and AMBER* methods produced the same number of conformers as B3LYP, generating two conformations for rings 1 and 2, and a single conformation for rings 3 and 4. The preferred conformations of these rings are maintained in a conformer of the actual gambogic acid generated using the AMBER* and B3LYP methods. Although this calculated conformer matches well with the crystal structure, it shows that H43, C25=C26 and C30=C31 bonds may be misassigned in the crystal structure.
摘要
使用力场MM3*、AMBER*、MMFFs和OPLS2005以及B3LYP方法研究了藤黄酸的构象。在一个模型分子中，只有MM3和AMBER方法产生的构象数与B3LYP相同，环1和环2产生两种构象，环3和环4产生单一构象。这些环的优选构象在使用AMBER*和B3LYP方法生成的实际藤黄酸构象异构体中得以保留。尽管该计算得到的构象异构体与晶体结构匹配良好，但结果表明晶体结构中H43、C25 = C26和C30 = C31键可能被错误归属。
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