Binding model construction of antifungal 2-aryl-4-chromanones using CoMFA, CoMSIA, and QSAR analyses
作者:
Wei, DG;Yang, GF
* ( 杨光富 ) ;Wan, J;Zhan, CG
期刊:
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY ,2005年53(5):1604-1611 ISSN:0021-8561
通讯作者:
Yang, GF
作者机构:
[Yang, GF] Minist Educ China, Key Lab Pesticide & Chem Biol, Wuhan 430079, Peoples R China.;Cent China Normal Univ, Coll Chem, Wuhan 430079, Peoples R China.;Univ Kentucky, Coll Pharm, Dept Pharmaceut Sci, Lexington, KY 40536 USA.
通讯机构:
[Yang, GF] M;Minist Educ China, Key Lab Pesticide & Chem Biol, Wuhan 430079, Peoples R China.
关键词:
2-Aryl-4-chromanones derivatives;Binding model;CoMFA;CoMSIA;Hansch-Fujita QSAR
摘要:
Flavonoids, generated by plants upon attack by a range of pathogens, are demonstrated to have a role in biotic and abiotic stress response phenomena in plants, and there is increasing evidence for the antibacterial, antifungal, and antiviral activities of these compounds. Using the bioisosterism strategy, a series of 2-aryl-4-chromanone derivatives based upon the structure of flavanones, a kind of flavonoid phytoalexins, were synthesized and tested for the antifungal activity against Pyricularia grisea, which have been reported in our previous papers. To further explore the comprehensive structure-activity relationship and construct the binding model for the antifungal compounds, two kinds of molecular field analysis techniques, comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA), were performed following a Hansch-Fujita QSAR study. Superimpositions were performed using three alignment rules, that is, centroid-based alignment, common substructure-based alignment, and field fit alignment, and statistically reliable models with good predictive power (CoMFA r2 = 0.952, q 2 = 0.727; CoMSIA r2 = 0.965, q2 = 0.751) were achieved on the basis of the common substructure-based alignment. The combined results of CoMFA, CoMSIA, and former Hansch-Fujita QSAR analyses resulted in comprehensive understanding about the structure-activity relationships, which led to this construction of a plausible binding model of the title compounds. © 2005 American Chemical Society.
语种:
英文
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4-[4-(Benzhydryloxy)piperidin-1-yl]-1-(4-tert-butylphenyl)butan-1-one
作者:
Cheng, J
* ;Zhou, ZZ;Yang, GF
( 杨光富 )
期刊:
ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY ,2005年61(9):o2932-o2933 ISSN:2053-2296
通讯作者:
Cheng, J
作者机构:
[Yang, GF; Cheng, J; Zhou, ZZ] Cent China Normal Univ, Key Lab Pesticides & Chem Biol, Minist Educ, Coll Chem, Wuhan 430079, Peoples R China.
通讯机构:
[Cheng, J] C;Cent China Normal Univ, Key Lab Pesticides & Chem Biol, Minist Educ, Coll Chem, Wuhan 430079, Peoples R China.
摘要:
In the title compound, C 32 H 39 NO 2 , the piperidine ring has a chair conformation. C-H⋯O and C-H⋯N intermolecular interactions are present, as well as intramolecular C-H⋯O interactions. © 2005 International Union of Crystallography Printed in Great Britain - all rights reserved.
语种:
英文
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含噁二唑杂环取代的新型***并嘧啶衍生物的合成及其生物活性
期刊:
有机化学 ,2005年25(11):1477-1481 ISSN:0253-2786
通讯作者:
Chen, W
作者机构:
[陈悟] Huazhong Univ Sci & Technol, Coll Life Sci & Technol, Wuhan 430074, Peoples R China.;Cent China Normal Univ, Coll Chem, Minist Educ, Key Lab Pesticide & Chem Biol, Wuhan 430079, Peoples R China.
通讯机构:
[Chen, W] H;Huazhong Univ Sci & Technol, Coll Life Sci & Technol, Wuhan 430074, Peoples R China.
会议名称:
第六届全国新农药创制学术交流会
会议时间:
2005-05-01
会议地点:
天津
会议论文集名称:
第六届全国新农药创制学术交流会论文集
关键词:
***并嘧啶;4-噁二唑;生物活性;双杂环化合物;嘧啶衍生物;***并;噁二唑;化合物结构;合成;乙醇溶液
摘要:
2-肼羰基亚甲硫基-5,7-二甲基-1,2,4-***并[1,5-a]嘧啶与二硫化碳在乙醇溶液中回流制得化合物2-(5-巯基-1,3,4-噁二唑-2-亚甲硫基)-5,7-二甲基-1,2,4-***并[1,5-a]嘧啶,后者在碱性环境中与卤化苄反应得到17种新型双杂环化合物.对所得化合物结构均经元素分析,1H NMR和Ms确认.初步生物活性测试表明这些化合物具有一定的杀菌活性.
语种:
中文
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以室温离子液体为介质的微波辅助分子内Stetter反应
作者机构:
[杨光富; 周中振; 戢凤琴] 华中师范大学化学学院农药与化学生物学教育部重点实验室
会议名称:
中国化学会第四届有机化学学术会议
会议时间:
2005-08
会议地点:
中国云南昆明
摘要:
<正>在将醛进行极性反转后形成的碳负离子与α,β-不饱和酮或酯之间发生的Michael加成反应通常称为Stetter反应,也叫Michael-Stetter反应.这一反应最早是在1974年由Stetter独立发现的.它的出现给经1,4-二羰基衍生物的合成提供了一个新的途径.经过近30年的发展,它已逐渐为人们所熟知,并成为一个重要的人名反应.目前, Stetter反应在具有手性的1,4-二羰基衍生物
语种:
中文
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3-(4,6-Dimethylpyrimidin-2-yl)-2-methyl-chromen-4-one
作者:
Huang, W;Teng, DY;Zhou, ZZ;Yang, GF
* ( 杨光富 )
期刊:
ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY ,2005年61(8):o2510-o2512 ISSN:2053-2296
作者机构:
[Yang, GF; Huang, W; Zhou, ZZ; Teng, DY] Cent China Normal Univ, Coll Chem, Minist Educ, Key Lab Pesticide & Chem Biol, Wuhan 430079, Peoples R China.
通讯机构:
[Yang, GF] C;Cent China Normal Univ, Coll Chem, Minist Educ, Key Lab Pesticide & Chem Biol, Wuhan 430079, Peoples R China.
摘要:
In the crystal structure of the title compound, C16H14N2O2S, intermolecular C—H⋯O and C—H⋯N hydrogen bonds and π–π stacking interactions are observed.
语种:
英文
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Isopropyl 2-(5,7-dimethyl-1,2,4-triazolo[1,5-a]-pyrimidin-2-yloxy)benzoate
作者:
Chen, Q;Wu, QY;Hu, XW;Yang, GF
* ( 杨光富 )
期刊:
ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY ,2005年61(7):o2079-o2080 ISSN:2053-2296
作者机构:
[Yang, GF; Wu, QY; Hu, XW; Chen, Q] Cent China Normal Univ, Coll Chem, Key Lab Pesticide & Chem Biol, Minist Educ, Wuhan 430079, Peoples R China.
通讯机构:
[Yang, GF] C;Cent China Normal Univ, Coll Chem, Key Lab Pesticide & Chem Biol, Minist Educ, Wuhan 430079, Peoples R China.
摘要:
In the title compound, C17H18N4O 3, which displays good herbicidal activity, the planar bicyclic triazolopyrimidine system is bound to the benzoic acid isopropyl ester moiety via an O bridge. The dihedral angle formed by the bicylic triazolopyrimidine system and the benzene ring is 106.2 (2)°. Neither intra- nor intermolecular hydrogen bonds are found. © 2005 International Union of Crystallography Printed in Great Britain - all rights reserved.
语种:
英文
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Ethyl 2-(5,7-dimethyl-1,2,4-triazolo[1,5-a]-pyrimidin-2-yloxy)benzoate
作者:
Chen, Q;Li, YX;Hu, XW;Yang, GF
* ( 杨光富 )
期刊:
ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY ,2005年61(11):o3842-o3843 ISSN:2053-2296
作者机构:
[Yang, GF; Hu, XW; Chen, Q; Li, YX] Cent China Normal Univ, Key Lab Pesticide & Chem Biol, Minist Educ, Coll Chem, Wuhan 430079, Peoples R China.
通讯机构:
[Yang, GF] C;Cent China Normal Univ, Key Lab Pesticide & Chem Biol, Minist Educ, Coll Chem, Wuhan 430079, Peoples R China.
摘要:
In the title compound, C16H16N4O 3, which displays good herbicidal activity, the planar bicyclic triazolopyrimidine system is bound to an ethyl benzoate moiety via an oxo bridge, with a dihedral angle of 73.98 (2)° between the bicylic triazolopyrimidine system and the benzene ring. In the crystal structure, molecules are linked by intermolecular C-H⋯O hydrogen bonds and π-π stacking interactions between the triazolopyrimidine rings. © 2005 International Union of Crystallography Printed in Great Britain - all rights reserved.
语种:
英文
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***并嘧啶类衍生物的肼解开环反应研究
作者机构:
[杨光富; 陈琼; 朱晓磊] 华中师范大学化学学院
会议名称:
中国化学会第四届有机化学学术会议
会议时间:
2005-08
会议地点:
中国云南昆明
摘要:
<正>***并嘧啶类杂环衍生物具有广谱的生物活性.我们在合成新型***并嘧啶衍生物的过程中,发现***并嘧啶环在水合肼的作用下可以发生开环反应.为了开发这类开环反应的用途,我们系统研究了该反应的取代基效应、微波条件对开环反应的影响.并且在此基础上,采用理论化学方法对该反应的机理进行较深入系统的研究,获得了有意义的结果.我们的研究结果表明,该反应可以发展为一种新的双氨基化合物的保护策略.
语种:
中文
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N′-tert-Butyl-4-chloro-N′-(4-oxo-4H-chromen-3-ylcarbonyl) benzohydrazide 0.65-hydrate
作者:
Zhao, PL;Huang, W;Zhou, ZZ;Yang, GF
* ( 杨光富 )
期刊:
ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY ,2005年61(11):o3738-o3740 ISSN:2053-2296
作者机构:
[Yang, GF; Zhao, PL; Huang, W; Zhou, ZZ] Cent China Normal Univ, Chengdu Coll Geol, Minist Educ, Key Lab Pesticide & Chem Biol, Wuhan 430079, Peoples R China.
通讯机构:
[Yang, GF] C;Cent China Normal Univ, Chengdu Coll Geol, Minist Educ, Key Lab Pesticide & Chem Biol, Wuhan 430079, Peoples R China.
摘要:
In the crystal structure of the title compound, C21H 19ClN2O4·0.65H2O, the dihedral angle formed by the bicyclic benzopyran system and the chlorobenzene ring is 55.1 (2)°. In the crystal structure, molecules are linked into molecular tapes through weak C-H⋯O hydrogen bonds. © 2005 International Union of Crystallography Printed in Great Britain - all rights reserved.
语种:
英文
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1′-tert-Butyl-2′-(2,2-dimethyl-4-oxochroman-6-carbonyl) benzohydrazide
作者:
Zhao, PL;Huang, W;Yang, GF
* ( 杨光富 )
期刊:
ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY ,2005年61(7):o2139-o2141 ISSN:2053-2296
作者机构:
[Yang, GF; Zhao, PL; Huang, W] Cent China Normal Univ, Coll Chem, Key Lab Pesticide & Chem Biol, Minist Educ, Wuhan 430079, Peoples R China.
通讯机构:
[Yang, GF] C;Cent China Normal Univ, Coll Chem, Key Lab Pesticide & Chem Biol, Minist Educ, Wuhan 430079, Peoples R China.
摘要:
In the crystal structure of the title compound, C23H 26N2O4, the six-membered heterocyclic ring adopts a half-chair conformation. Intermolecular hydrogen bonds are present. © 2005 International Union of Crystallography Printed in Great Britain - all rights reserved.
语种:
英文
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3-[3-(4-Chlorophenyl)-4-oxothiazolidin-2-yl]-6-methyl-4H-benzopyran-4-one
作者:
Zhou, ZZ;Huang, W;Zhao, PL;Chen, Q;Yang, GF
( 杨光富 )
期刊:
ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY ,2005年61(7):o2261-o2262 ISSN:2053-2296
通讯作者:
Yang, G.-F.
作者机构:
[Yang, GF; Zhao, PL; Chen, Q; Huang, W; Zhou, ZZ] Cent China Normal Univ, Coll Chem, Key Lab Pesticide & Chem Biol, Minist Educ, Wuhan 430079, Peoples R China.
通讯机构:
[Yang, G.-F.] K;Key Laboratory of Pesticide and Chemical Biology, Central China Normal University, Ministry of Education, China
摘要:
The molecular structure of the title compound, C19H14ClNO3S, contains a 4-oxothiazolidine ring in a near planar geometry.
语种:
英文
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2-(5-benzyloxy-2,4-dichlorophenyl)perhydroisoindole-1,3-dione monohydrate
作者:
Wang, NX;Luo, YP;Chen, Q;Yang, GF
* ( 杨光富 )
期刊:
ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY ,2005年61(7):o2081-o2082 ISSN:2053-2296
作者机构:
[Yang, GF; Luo, YP; Chen, Q; Wang, NX] Cent China Normal Univ, Coll Chem, Minist Educ, Key Lab Pesticide & Chem Biol, Wuhan 430079, Peoples R China.
通讯机构:
[Yang, GF] C;Cent China Normal Univ, Coll Chem, Minist Educ, Key Lab Pesticide & Chem Biol, Wuhan 430079, Peoples R China.
摘要:
The crystal structure of the title compound, C21H 19-Cl2NO3·H2O, shows that there are no intra- or intermolecular π-π stacking interactions. The structure is stabilized by O-H⋯O hydrogen bonds involving the carbonyl group and the solvent water molecule. © 2005 International Union of Crystallography Printed in Great Britain - all rights reserved.
语种:
英文
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2-(5-Benzyloxy-2,4-dichlorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
作者:
Wang, NX;Luo, YP;Chen, Q;Yang, GF
* ( 杨光富 )
期刊:
ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY ,2005年61(8):o2332-o2333 ISSN:2053-2296
作者机构:
[Yang, GF; Luo, YP; Chen, Q; Wang, NX] Cent China Normal Univ, Coll Chem, Key Lab Pesticide & Chem Biol, Minist Educ, Wuhan 430079, Peoples R China.
通讯机构:
[Yang, GF] C;Cent China Normal Univ, Coll Chem, Key Lab Pesticide & Chem Biol, Minist Educ, Wuhan 430079, Peoples R China.
摘要:
The crystal structure of the title compound, C21H 17Cl2NO3, shows that there are no intra- or intermolecular π-π stacking interactions. The structure is stabilized by C-H⋯O and C-H⋯Cl hydrogen bonds, which form a nine-membered ring. © 2005 International Union of Crystallography Printed in Great Britain - all rights reserved.
语种:
英文
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The herbicide flumetsulam as the acetonitrile solvate
作者:
Hu, XW;Chen, Q;Liu, ZM;Yang, GF
* ( 杨光富 )
期刊:
ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY ,2005年61(7):o2083-o2085 ISSN:2053-2296
作者机构:
[Yang, GF; Hu, XW; Chen, Q; Liu, ZM] Cent China Normal Univ, Key Lab Pesticides & Chem Biol, Minist Educ, Coll Chem, Wuhan 430079, Peoples R China.
通讯机构:
[Yang, GF] C;Cent China Normal Univ, Key Lab Pesticides & Chem Biol, Minist Educ, Coll Chem, Wuhan 430079, Peoples R China.
摘要:
In the crystal structure of the title compound [systematic name: N-(2,6-difluorophenyl)-5-methyl-1,2,4-triazolo[1,5-a]-pyrimidine-2-sulfonamide acetonitrile solvate], C12H9F2N 5-O2S·C2H3N, the planar bicyclic triazolopyrimidine system is bound to the 2,6-difluorobenzene group via an SO2-NH bridge, the C-S-N-C torsion angle being -77.85 (18)°; the dihedral angle formed by the bicyclic triazolopyrimidine system and the benzene ring is 128.0 (2)°. N-H⋯N bonds link the molecules into infinite chains running along the a axis of the crystal structure. © 2005 International Union of Crystallography Printed in Great Britain - all rights reserved.
语种:
英文
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微波辐射下以DBDMH为溴代试剂合成3-溴黄酮
作者机构:
[杨光富; 赵培亮; 吴琼友; 周中振] 华中师范大学化学学院农药与化学生物学教育部重点实验室
会议名称:
中国化学会第四届有机化学学术会议
会议时间:
2005-08
会议地点:
中国云南昆明
摘要:
<正>黄酮类化合物是一类具有广泛生物活性的植物次生代谢产物,它们广泛存在于植物界.3-溴黄酮是合成3-取代黄酮衍生物的重要中间体,它主要通过黄酮的溴化制得.文献报道的溴化试剂往往具有反应时间长、试剂毒性高或反应收率低等缺点,因此,寻找简单有效的合成3-溴黄酮的溴代试剂具有重要的意义. DBDMH的化学名为1,3-二溴-5,5-二甲基-2,4-咪唑啉二酮(1,3-dibromo-5,5-dimeth
语种:
中文
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4,6-二甲氧基嘧啶氧水杨酸(醛)类衍生物的合成
作者机构:
[杨光富; 李元祥; 陈琼; 周中振] 农药与化学生物学教育部重点实验室,华中师范大学化学学院,武汉,430079
会议名称:
中国化工学会农药专业委员会第十二届年会
会议时间:
2005-10-20
会议地点:
西安
会议主办单位:
中国化工学会
会议论文集名称:
中国化工学会农药专业委员会第十二届年会论文集
关键词:
除草剂;水杨酸衍生物;结构活性;农药合成
摘要:
嘧啶水杨酸类化合物是20世纪90年代成功开发出来的一类引人注目的除草剂。为了考查该类化合物与ALS酶之间的相互作用规律,深入理解该类化合物的结构活性关系,本文设计合成了29个4,6-二甲氧基嘧啶氧水杨酸(醛)类衍生物。
语种:
中文
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含噁二唑杂环取代的新型***并嘧啶衍生物的合成及其生物活性
作者机构:
[陈悟] 华中科技大学生命科学与技术学院,武汉,430074;[杨光富; 陈琼; 吴琼友] 农药与化学生物学教育部重点实验室;[杨光富; 陈琼; 吴琼友] 华中师范大学化学院,武汉,430079
会议名称:
第六届全国新农药创制学术交流会
会议时间:
2005-5-1
会议地点:
天津
会议主办单位:
中化化工科学技术研究总院
会议论文集名称:
第六届全国新农药创制学术交流会论文集
关键词:
***并嘧啶;噁二唑;生物活性;杀菌活性;元素分析
摘要:
<正>高效、低毒、环境相容性好是当代农药发展的方向.杂环化合物,尤其是稠杂环化合物在农药的发展中显示了十分重要的作用.近年来发现一些稠杂环化合物具有极高的生物活性,其中***并嘧啶类化合物具有超高效的除草活性,且选择性强,对作物安全,受到广泛关注.而(?)二唑类化合物亦被发现具有广泛的生物活性,如杀菌、除草、杀虫、消炎等活性,并且具有用量低和环境安全性好的特点,近年来该类化合物的研究也比较活跃.我们
语种:
中文
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更昔洛韦分散片及其制备方法
申请/专利权人:
华中师范大学
申请/专利号:
CN200410060998.0
申请时间:
2004-10-26
公开号:
CN1634067
公开时间:
2005-7-6
主申请人地址:
430079湖北省武汉市武昌珞瑜路100号
摘要:
一种更昔洛韦分散片及其制备方法。该分散片含质量62.5%更昔洛韦、10~25%微晶纤维素或磷酸氢钙和/或淀粉、1~10%羧甲淀粉钠或低取代羟丙纤维素和/或交联聚乙烯吡咯烷酮或交联羧甲纤维素钠,0.1~1.4%聚乙烯吡咯烷酮或羟丙甲纤维素、5~15%乳糖、0.5~1.4%硬脂酸镁。其制法是取更昔洛韦、微晶纤维素或磷酸氢钙和/或淀粉、羧甲淀粉钠或低取代羟丙纤维素和/或交联聚乙烯吡咯烷酮或交联羧甲纤维素钠、过筛混匀,聚乙烯吡咯烷酮或羟丙甲纤维素配成乙醇水溶液,然后加入到固体粉料中制粒,干燥,整粒,在粒料中加入硬脂酸镁,混匀,压片即得其分散片,本分散片在水中3分钟之内全部崩解,分散状态佳、药物溶出迅速、生物利用度高、服用方便,生产不需特殊设备,成本较低。
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创制绿色化学农药的研究进展
期刊:
华中师范大学学报(自然科学版) ,2003年37(3):352-358 ISSN:1000-1190
作者机构:
[杨光富] 华中师范大学化学学院;[杨华铮] 南开大学;[吴小军] 武汉大学化学与分子科学学院
关键词:
ALS抑制剂;合理分子设计;植物抗毒素;结构活性关系
摘要:
结合本课题组近年来的研究工作,简要介绍了以乙酰乳酸合成酶为靶标合理设计开发新型超高效除草剂以及植物抗毒素的结构修饰与构效关系研究等方面的工作进展情况,并对该领域的发展前景及存在的问题进行了展望.
语种:
中文
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Phytocassane衍生物的电子结构特征及构效关系研究
作者机构:
[杨光富; 姜晓华] 华中师范大学农药化学研究所(武汉)
会议名称:
中国化工学会第五届新农药创制交流会
会议时间:
2003-8-5
会议地点:
沈阳
会议主办单位:
中国化工学会
会议论文集名称:
第五届新农药创制交流会论文集
关键词:
植物抗毒素;电子结构;半经验量子化学;作用机制;农药;分子设计
摘要:
本文采用半经验量子化学AM1方法对以上五种植物抗毒素进行了量子化学计算,并讨论了它们的电子结构特征及结构-活性关系等.这将对深入理解植物抗毒素的作用机制以及为今后开展以植物抗毒素为先导的农药分子设计提供有益的信息.
语种:
中文
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