期刊论文

中文

中国科学：化学

1674-7224

2016

46

11

1188-1194

10.1360/N032016-00101

201203022:公益性行业(农业)科研专项 21272092:国家自然科学基金 21332004:国家自然科学基金 21272092:国家自然科学基金

本校为第一机构

线粒体呼吸链复合体II (EC 1.3.5.1)又称为线粒体琥珀酸脱氢酶(succinate dehydrogenase,SDH)和琥珀酸-泛醌氧化还原酶(succinate: ubiquinone oxidoreductase,SQR),它是一种重要的杀菌剂靶标,作用于该靶标的商业化品种已有19个.本文以本课题组前期通过虚拟筛选得到的先导化合物为起点,设计并合成了一系列新型的N-(1-苯胺基-2,2,2-三氯乙基)-1H-吡唑酰胺类化合物4a~4z和5,其中化合物4r和5对猪心来源SQR的半抑制浓度(IC_(50)值)分别达到了0.106 μM和15.01 nM.釆用分子模拟技术研究了它们的构效关系,结合自由能的理论计算值(ΔG_(cal))与实验测定值(ΔG_(exp))之间的相关性(R~2)为0.95,表明基于分...

Mitochondrial respiratory complex II (EC 1.3.5.1), also known as succinate dehydrogenase (SDH) or succinate ubiquinone oxidoreductase (SQR), has been identified as a novel target of a large family of agricultural fungicides. Till now, there are about 19 commercial fungicides. Based the lead compound obtained from virtual screening, the derivative compounds 4a-4z and 5 were designed and synthesized. The structure-activity relationship was studied. The correlation coefficient between ΔG_(cal) and ΔG_(exp) was 0.951, proving that the virtual bin...