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ANALOGUES: 作品数：350被引量：463H指数：9; 导出分析报告; 相关领域：理学医药卫生更多>>; 相关作者：张礼和张亮仁杨振军王孝伟刘俊义更多>>; 相关机构：北京大学沈阳药科大学北京医科大学辽宁大学更多>>; 相关期刊：更多>>; 相关基金：国家自然科学基金国家重点基础研究发展计划中国博士后科学基金国家高技术研究发展计划更多>>

Mechanism Study of Aliskiren and Its Analogues by Molecular Dynamic Simulation: 《Chinese Journal of Structural Chemistry》2022年第3期178-185,I0012,共9页YAN Wen-Li LIANG Zhen YU Xing-Lian ZHANG Rong; supported by Talents Introduction Foundation for Universities of Guangdong Province (GD 2011);the Science and Technology Planning Project of Guangzhou (No. 2013J4100071); The further interaction mechanism towards renin inhibitors was revealed by comparison of renin with different active inhibitors in aqueous solution.Molecular docking and molecular dynamics(MD)simulations were combined...; 关键词：renin inhibitors MECHANISM molecular docking molecular dynamics(MD)simulations

Molecular Modeling Studies of 4-Hydroxyamino α-Pyranone Carboxamide Analogues as Hepatitis C Virus Inhibitor Using 3D-QSAR and Molecular Docking被引量：1: 《Chinese Journal of Structural Chemistry》2020年第6期1135-1145,共11页TONG Jian-Bo WU Lu-Yang LEI Shan WANG Tian-Hao MA Yang-Min; supported by the National Natural Science Foundation of China (21475081);the Natural Science Foundation of Shaanxi Province (2019JM-237);the Graduate Innovation Fund of Shaanxi University of Science and Technology。; In this paper, 42 4-hydroxyamino α-pyranone carboxamide analogues as Hepatitis C Virus(HCV) inhibitor 3 D-QSAR model was built based on Topomer CoMFA. The non-cross-validation(r2), cross-validation(q2), correlation c...; 关键词：3D-QSAR 4-hydroxyamino a-pyranone carboxamide analogues topomer CoMFA molecule design molecular docking

Synthesis, Crystal Structure and Bioactivity of Ethyl 1-((2-Bromophenyl)carbamoyl)-2-(3,4,5-trimethoxyphenyl) cyclopropanecarboxylate: 《Chinese Journal of Structural Chemistry》2019年第12期2070-2076,共7页JIA Hui ZHONG Han-Yu ZHANG Jing-Yi; Many small-molecule compounds were reported as microtubule-inhibitor with potential anticancer activities, such as combretastatin-A4（CA-4） analogue. The title compound which is one novel cyclopropylamide analogue of...; 关键词：cycolpropylamide analogues SYNTHESIS bioactivity microtubule-stabilizing agents

3D-QSAR Study of Melittin and Amoebapore Analogues by CoMFA and CoMSIA Methods被引量：3: 《Chinese Journal of Structural Chemistry》2019年第2期201-210,165,共11页TONG Jian-Bo QIN Shang-Shang JIANG Guo-Yan; Supported by the National Natural Science Foundation of China(21475081);Natural Science Foundation of Shaanxi Province of China(2015JM2057);Graduate Innovation Fund of Shaanxi University of Science and Technology; Peptides are one of the indispensable substances in life. The use of computer aided drug design(CADD) methods to design peptides and peptiodmimetics can short the design cycle, save research funding, improve the level...; 关键词：3D-QSAR MELITTIN ANALOGUES amoebapore ANALOGUES COMFA COMSIA

3D-QSAR Studies of the Pteridine Analogues as iNOS Inhibitors: 《Chinese Journal of Structural Chemistry》2018年第9期1371-1378,共8页张磊张青青唐锋张骥王京姚其正; supported by the National Natural Science Foundation of China(39870882); Inducible nitric oxide synthase（iNOS）, which can produce nitric oxide（NO） in the induction of cytokines and other factors, has an important impact onthe physiological functions of the body for the transmission of ...; 关键词：3D-QSAR pteridineanalogue iNOS inhibitor

Synthesis and Crystal Structure of Monocarbonyl Analogs of Curcumin: 《Chinese Journal of Structural Chemistry》2012年第4期491-498,共8页赵承光陈小燕胡杰张丽赵云洁杨树林梁广; supported by the National Natural Science Foundation of China (21102106);Project of Wenzhou Sci&Tech Bureau (Y20100273 and Y20100006);Natural Science Foundation of Zhejiang Province (Y4110197 and Y2101108); Two monocarbonyl analogs of curcumin containing bis（2,6-difluorobenzyl） were synthesized,and their molecular structures were characterized by 1H NMR,ESI-MS,and X-ray crystallography.In this paper,the crystal structu...; 关键词：bis（2 6-difluorobenzyl） X-ray crystallography mono-carbonyl analogues of curcumincurcumin

Prediction of the ^(13)C NMR Chemical Shifts of 9,10-Dihydrophenanthrene Analogues by the GIAO Method: 《Chinese Journal of Structural Chemistry》2011年第11期1537-1542,共6页谢惠定李玉鹏邱开雄简虹付继军; supported by the Scientific Research Foundation of Department of Education of Yunnan Province (No. 2010Z035); After the geometry optimizations at the B3LYP/6-31＋G（d,p） level, the NMR calculations of a series of 9,10-dihydrophenanthrene analogues have been carried out by GIAO method at the HF/6-31＋G（d） level. The calcula...; 关键词：9 10-dihydrophenanthrene analogues ^13C NMR chemical shifts PREDICTION

Prediction of the ^(13)C NMR Chemical Shifts of Fluorenone Analogues by the GIAO Method被引量：2: 《Chinese Journal of Structural Chemistry》2010年第5期682-685,共4页李玉鹏谢惠定黄燕郭蕴苹章小丽; After the geometry optimization at B3LYP/6-31＋G（d,p） level,the NMR calcula-tions of a series of fluorenone analogues have been carried out by GIAO method at HF/6-31＋G（d） level and B3LYP/6-311G＋（2d,p） level,re...; 关键词：fluorenone analogues 13C NMR chemical shifts PREDICTION

2D-QSAR Studies on the Norcantharidin Analogues as Protein Phosphatase 1 and 2A Inhibitors被引量：5: 《Chinese Journal of Structural Chemistry》2009年第5期621-627,共7页谢惠定; supported by the China Scholarship Council (CSC [2006] No. 3085); The Two-dimensional Quantitative Structure-activity Relationship （2D-QSAR） of a series of novel norcantharidin analogues, which exhibit hnhibitory activities of protein phosphatase 1 and 2A （PP1 and PP2A）, has bee...; 关键词：2D-QSAR norcantharidin analogues inhibitory activities of PP1 and PP2A

2D-QSARs of 1-Alkoxymethyl-5-alkyl-6-naphthylmethyl Uracils as HEPT Analogues with Anti-HIV-1 Activity被引量：1: 《Chinese Journal of Structural Chemistry》2008年第12期1519-1525,共7页殷丽琴杨晓梅余仕问姚立峰胡栋宝谢小光; supported by NNSFC (20563005); The two-dimensional Quantitative Structure-Activity Relationship （2D-QSAR） models have been developed to estimate and predict the inhibitory activities of a series of HEPT analogues against HIV-1 by using quantum ch...; 关键词：QSAR quantum chemical parameters stepwise multiple regression Cross-Validation methodology

ANALOGUES