| 姜黄素的量化计算及反应活性预测 |
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| 引用本文： | 朱华玲,石军,戴龙华,尉震,尹立辉.姜黄素的量化计算及反应活性预测[J].天津农学院学报,2009,16(3):16-19. |
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| 作者姓名： | 朱华玲 石军 戴龙华 尉震 尹立辉 |
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| 作者单位： | 天津农学院基础科学系,天津,300384 |
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| 基金项目： | 天津农学院科学研究发展基金项目"新型不饱和酮类席夫碱配合物的设计合成和生物活性研究"，天津农学院教研教改项目"农业院校物理化学课程新体系的构筑以及相关教学方法的教学研究" |
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| 摘 要： | 运用Gaussian98软件包，采用密度泛函方法，在B3LYP／6—31G基组水平上，对姜黄素晶体结构进行了量子化学计算。根据前线轨道能量和原子净电荷等量化参数，推导出化合物可能的主要活性部位β-二酮的氧原子。
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| 关 键 词： | 姜黄素 活性位点 量化计算 反应活性预测 |
The Quantum Chemistry Calculation and Reactivity Prediction of Curcumin |
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| ZHU Hua-ling,SHI Jun,DAI Long-hua,WEI Zhen,YIN Li-hui.The Quantum Chemistry Calculation and Reactivity Prediction of Curcumin[J].Journal of Tianjin Agricultural College,2009,16(3):16-19. |
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| Authors: | ZHU Hua-ling SHI Jun DAI Long-hua WEI Zhen YIN Li-hui |
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| Institution: | (Department of Basic Courses, Tianjin Agricultural University, Tianjin 300384, China) |
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| Abstract: | A quantum chemistry calculation for the crystal structure of curcumin was performed by Gaussian 98 program and the density functional theory （DFT） with B3LYP/6-31G basis sets. The results show that the active sites of the compound could be the oxygen atom of the β-diketone which was deduced with their quantum chemical parameters such as HOMO and LUMO orbital energies, atomic net charges, and so on. |
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| Keywords: | curcumin active site quantum chemistry calculation reactivity prediction |
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