基于晶体结构、密度泛函理论计算和分子对接技术的两种芳基吡唑衍生物杀菌效果比较

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摘要本文合成了2种芳基吡唑衍生物I和II，并用核磁共振和单晶X射线衍射进行了表征。在0.1ppm下，化合物I对水稻纹枯病菌的抑菌率为71.4%，优于对照药剂唑菌胺酯，而化合物II的抑菌活性很低。从晶体结构、密度泛函理论（DFT）计算和分子对接等方面探讨了它们的杀菌活性差异。用B3LYP/6-31G**方法研究了HOMO-LUMO能隙和电荷分布，并在可能的靶蛋白bc1酶复合物上进行了分子对接。DFT计算和分子对接佐证了离体杀菌结果。

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	刘媛媛
	李壹
	吕坤志

关键词 ： arylpyrazole, fungicidal difference, crystal structure, density functional theory calculation, molecular docking

Abstract：Two arylpyrazoles I and II were synthesized and characterized by NMR and single-crystal X-ray diffraction. Compound I displayed 71.4% fungicidal inhibition rate against Rhizoctonia solani at 0.1 ppm, better than the control pyraclostrobin, whereas II had little activity. Their fungicidal difference was discussed from theoretic level based on the crystal structure, density functional theory (DFT) calculation and molecular docking. The B3LYP/6-31G** level was employed to explore the HOMO-LUMO energy gap and charge distribution. Molecular docking was performed on the probable target protein bc1-enzyme complex. DFT calculation and docking studies supported the in vitro findings.

Key words： arylpyrazole fungicidal difference crystal structure density functional theory calculation molecular docking

收稿日期: 2019-02-14 出版日期: 2019-10-30

基金资助:This project was supported by the Natural Science Foundation of Jiangsu Province (BK20161542), the Natural Science Foundation of the Higher Education Institutions of Jiangsu Province (17KJB150006), and Jiangsu Overseas Visiting Scholar Program for University Prominent Young & Middle-aged Teachers and Presidents (2017)

通讯作者: liynj2012@njtech.edu.cn E-mail: liynj2012@njtech.edu.cn

引用本文:

刘媛媛;李壹;吕坤志. 基于晶体结构、密度泛函理论计算和分子对接技术的两种芳基吡唑衍生物杀菌效果比较[J]. 结构化学, 2019, 38(11): 1845-1856.
LIU Yuan-Yuan;LI Yi;LV Kun-Zhi. Comparison of Fungicidal Difference of Two Arylpyrazoles Based on the Crystal Structures, Density Functional Theory Calculation and Molecular Docking. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2019, 38(11): 1845-1856.

链接本文:

http://manu30.magtech.com.cn/jghx/CN/ 或 http://manu30.magtech.com.cn/jghx/CN/Y2019/V38/I11/1845

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