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含喹唑啉二酮片段的新型三酮类化合物的合成及生物活性 总被引:2,自引:0,他引:2
对羟苯基丙酮酸双氧化酶(EC 1.13.11.27, HPPD)是一个重要的除草剂作用靶标. 为了寻找具有高效除草活性的新型HPPD抑制剂, 在前期研究的基础上设计合成了24个含有喹唑啉二酮结构的三酮类化合物9a~9x. 所合成的化合物均经过1H NMR, 13C NMR和 HRMS的表征. 以来源于拟南芥的HPPD (AtHPPD)为测试对象进行酶抑制活性筛选, 结果表明所合成的大部分化合物对AtHPPD均表现出了较好的抑制效果, 其中化合物9i的Ki 值为0.005 μmol/L, 显著优于商品化对照药剂硝磺草酮(Ki=0.013 μmol/L). 进一步温室盆栽筛选结果表明, 多数化合物在150 g ai/ha的剂量下对六种供试杂草中的至少一种表现出80%以上的防效, 特别是化合物9g在37.5 g ai/ha的低剂量下对所测试的六种杂草中的四种仍表现出了大于85%的抑制效果, 同时9g 在150 g ai/ha的剂量下对水稻和小麦均表现出了很好的作物安全性, 可以作为先导化合物供进一步深入研究. 相似文献
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Jaiprakash N. Sangshetti ;Firoz A. Kalam Khan ;Rashmi S. Chouthe ;Manoj G. Damale ;Devanand B. Shinde 《中国化学快报》2014,25(7):1033-1038
A novel series of 5-((5-substituted-1H-1,2,4-triazol-3-yl)methyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridines 5(a–i) has been synthesized from thienopyridine hydrazide, substituted aromatic nitriles using 4-dimethylaminopyridine(DMAP) as a catalyst under microwave irradiation and evaluated for their in vitro antifungal activity. Compound 5g is found to be more potent against Candida albicans when compared with miconazole. Docking study of the newly synthesized compounds was performed, and results showed good binding mode in the active site of fungal enzyme P450 cytochrome lanosterol 14 ademethylase. ADMET properties of synthesized compounds were also analyzed and showed good drug like properties. The results of in vitro antifungal activity, docking study and ADMET prediction revealed that the synthesized compounds have potential antifungal activity and can be further optimized and developed as a lead compound. 相似文献
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Zeng Wu Ming Yan Shi-He Hu Zhi-Cheng Yu Yong Zhu Ya-Dong Cheng Hai-Chun Liu Yan-Min Zhang Si-Hui Yao Wei-Fang Tang Tao Lu 《中国化学快报》2014,25(2):351-354
A series of novel indole derivatives were designed and synthesized and their inhibitory activity against B-Raf and HepG2 cell were also described. Among them, compounds 7a and 7b exhibited excellent potency, which showed the potential for further research as lead compounds. 相似文献
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药物设计中的生物等排取代与先导化合物的展开 总被引:10,自引:0,他引:10
本文叙述了年来在药物设计中应用广泛的“生物等排取代”这一方法的概念、发展历史及其具体应用,说明了生物等排取代在先导化合物的展开中的重要作用。 相似文献
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In order to find novel protoporphyrinogen oxidase inhibitors with high efficacy, broad-spectrum activity, and safety to crops, nine title compounds(4a-4i) were designed and synthesized by introducing pyrimidine moiety into the uracil skeleton with commercially herbicide butafenacil as the lead compound. Their structures were con- firmed by 1H NMR, IR, mass spectroscopy and elemental analysis. The bioassay results indicate that most of com- pounds 4 tested exhibit good to excellent herbicidal activities against B. campestris, A. retroflexus, E. crusgalli and D. sanguinalis in pre-emergence treatment at a dose of 1.5 kg/ha(1 ha=10^4 m^2), for example, compound 4i showed 100% inhibition against the four plants tested in pre-emergence treatment at a dose of 1.5 kg/ha. So, this type of skeleton can be used as a valuable lead compound for the further development of a pre-emergent herbicide. 相似文献
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基于片段的药物筛选与设计在过去10年开始出现并获得了重要的应用,数十种基于片段的药物已经进入临床测试期. 源于靶标蛋白和小分子片段本质上的弱相互作用,现代核磁技术在其中发挥着无可替代的作用. 该文简略介绍了核磁片段筛选的基本流程和重要概念,包括靶标蛋白的选择、片段库的设计、质量控制和重要的核磁筛选技术. 在后续的基于片段的先导化合物发现阶段,阐述了核磁新技术的基本理论框架,包括化学位移扰动、分子间NOE、残留偶极耦合和顺磁标记等方法,以及这些新技术在靶标/配基复合体结构研究中的实际应用,穿插演示了片段组装的基本思路和成功案例. 相似文献
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采用Tripos公司的MOPAC模块计算分子的空间距离,所得距离矩阵用带有约束条件的空间距离方法计算分子的相似度,同时通过4组化合物的计算,与纯空间距离方法进行比较,得到了较为满意的结果。 相似文献