Computational study on the conformations of gambogic acid

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• 作者：Haining Liu^a ; Atreyi Dasmahapatra^a ; ¹ ; Robert J. Doerksen^a ; ^b ; ^{rjd@olemiss.edu"" rel=""nofollow}
• 刊名：Chemical Physics Letters
• 出版年：2011
• 出版时间：5 August 2011
• 年：2011
• 卷：511
• 期：4-6
• 页码：405-412
• 全文大小：1054 K

文摘

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, C25C26 and C30C31 bonds may be misassigned in the crystal structure.