比较化学――构筑量子化学通向分子药学的桥梁.pdf

比较化学――构筑量子化学通向分子药学的桥梁.pdf
 

书籍描述

目录
第1章比较学与比较化学概论1
Chapter 1Comparative studies and comparative chemistry1
1�保北冉涎Ц拍�2
1�保�The concept of comparative study2
1�保脖冉涎г�理应用简例4
1��2Applied simple example of comparative study 4
1�保潮冉匣�学7
1�保�The comparative chemistry7
参考文献11
Reference11
第2章苯环取代基定位效应的量子化学高斯计算研究12
Chapter 2Gaussian quantum chemical calculation on
benzene ring substituents orientation effect 12
2�保绷孔踊�学高斯计算结果12
2��1Results of Gaussian quantum chemical calculation 12
2�保步峁�与讨论19
2��2Results and discussion19
参考文献29
References29
第3章Diels��Alder反应活性的量子化学计算研究30
Chapter 3The quantum chemical calculation on Diels��
Alder reactivity30
3�保蹦芗断喙赝�31
3��1Level correlation diagram31
3�保擦孔踊�学计算结果与讨论32
3��2Results and discussion of quantum chemical calculations32
参考文献36
References36
第4章取代环己烷衍生物构型的量子化学高斯计算研究37
Chapter 4Configuration and conformational analysis of
substituted cyclohexane derivatives by Gaussian
quantum chemical calculation37
4��1量子化学高斯计算结果37
4��1Results of Gaussian quantum chemical calculation 37
4�保蔡致塾胄〗�46
4��2Discussion and conclusion46
参考文献46
References46
第5章芬太尼类化合物的药效团模型47
Chapter 5Pharmacophore model of fentanyl compounds47
5�保�GALAHAD模块程序47
5��1GALAHAD module program47
5��2阿片μ受体激动剂的药效团模型48
5��2Pharmacophore model of μ opioid receptor agonist 48
5�保乘阉魇�据库并寻找先导化合物54
5��3Search the database and find lead compounds54
参考文献54
References54
第6章芬太尼类化合物的三维定量构效关系研究57
Chapter 6Three��dimensional quantitative structure��activity
relationship studies of fentanyl compounds57
6�保北冉戏肿映》治�57
6��1Comparative molecular field analysis57
6�保舶⑵�μ受体激动剂的3D��QSAR模型58
6��23D��QSAR model of μ opioid receptor agonist58
6�保�CoMFA模型以及测试集验证61
6��3CoMFA models and test set validation61
6�保�CoMFA结果分析与讨论62
6��4Results and discussion of CoMFA analysis62
6�保当冉戏肿酉嗨埔蜃臃治龇椒�63
6��5Comparative molecular similarity indices analysis methods63
参考文献65
References65
第7章阿片μ受体的三维结构模建及活性位点预测66
Chapter 7The three��dimensional structure modeling and
active sites forecasts of the μ opioid receptor66
7�保卑⑵�μ受体及阿片受体功能66
7��1μ Opioid receptor and opioid receptor function66
7�保舶⑵�μ受体的三维结构模建67
7��2The three��dimensional structure modeling of the μ opioid
receptor 67
7�保郴�于Composer模建的步骤67
7��3Composer��based modeling steps67
7�保窗⑵�μ受体活性位点的确定和分析69
7��4The identification and analysis of the μ opioid receptor
active sites69
7�保到崧�72
7��5Conclusion72
参考文献73
References73
第8章芬太尼类化合物与阿片μ受体相互作用的分子对接
与分子动力学模拟75
Chapter 8Interaction simulations between fentanyl
compounds and μ opioid receptor with
molecular docking and molecular dynamics 75
8�保毙槟馍秆∮敕肿佣越痈攀�75
8��1Overview on virtual screening and molecular docking 75
8�保舶⑵�μ受体与激动剂的分子对接79
8��2Molecular docking between μ opioid receptor and agonist79
8�保撤肿佣越咏峁�分析与讨论以及作用机制分析82
8��3Results analysis and discussion of molecular docking and
mechanism of action82
8�保葱滦图ざ�剂的药物分子设计83
8��4Drug design of novel agonist 83
8�保捣姨�尼类化合物与阿片μ受体相互作用的分子动力学
模拟84
8��5Molecular dynamics simulations between fentanyl
compounds and μ opioid receptor84
参考文献100
References100
第9章基于分子对接的咪唑啉类α2A�采錾舷偎啬芘涮迦�维
定量构效关系102
Chapter 93D��QSAR based molecular docking of α2A��
adrenergic imidazoline ligands102
9�保奔扑惴椒�102
9��1Calculation methods102
9�保步峁�与讨论104
9��2Results and discussion104
9�保辰崧�109
9��3Conclusion109
参考文献110
References110
第10章抗惊厥化合物的药效团搜索及其3D��QSAR研究111
Chapter 10Pharmacophore search and 3D��QSAR study of the
anticonvulsant compounds111
10�保辈牧嫌敕椒�111
10��1Materials and methods111
10�保�GALAHAD药效团模型搜索112
10��2GALAHAD Pharmacophore model search112
10�保郴�于药效团的CoMFA分析113
10��3CoMFA analysis based pharmacophore 113
10�保唇峁�与讨论116
10��4Results and discussion116
参考文献117
References117
第11章GABA受体抑制剂药效团搜索与CoMFA研究118
Chapter 11Pharmacophore search and CoMFA study
of GABA receptor inhibitor118
11�保币�言118
11��1Introduction118
11�保�GALAHAD模型建立及CoMFA 研究120
11��2GALAHAD Model and CoMFA120
11�保骋┬�团及CoMFA模型结果分析122
11��3Results of pharmacophore and CoMFA model 122
参考文献126
References126
第12章富勒醇和蛋白模型构建128
Chapter 12Fullerenol and protein modeling128
12�保币�言128
12��1Introduction128
12�保哺焕障┖透焕沾嫉墓菇�128
12��2Fullerene and fullerenol modeling128
12�保掣焕障┖透焕沾技暗鞍字实慕峁�129
12��3The structure of fullerenes and fullerenols and protein129
12�保葱〗�134
12��4Summary134
参考文献136
References136
第13章Autodock计算研究富勒醇�驳鞍字实南嗷プ饔�137
Chapter 13Interactions between fullerenols��protein with autodock calculation137
13�保币�言137
13��1Introduction137
13�保哺焕沾吉驳鞍字氏嗷プ饔眉扑惴椒�137
13��2Calculated method of the interactions between
fullerenols��protein137
13�保掣焕沾吉驳鞍字氏嗷プ饔玫墓媛�140
13��3The law of interaction between fullerenols��protein140
13�保葱〗�155
13��4Summary155
参考文献156
References156
附录一构筑有机化学通向无机化学的桥梁159
Appendix 1Build bridges between inorganic and
organic chemistry159
参考文献169
References169
附录二糖酶的分子设计及其三维构效关系与分子医学研究170
Appendix 2Carbohydrase molecular design and its three��dimensional structure��activity relationships and molecular medicine research170
参考文献173
References173
附录三社会科学与力学的比较学研究概论174
Appendix 3Comparative study between social sciences
and mechanics174
参考文献194
References194
后记195
Postscript195

内容简介
运用比较学思想可以产生许多新认识、新方法、新规律,可以形成许多边缘交叉新学科,比较学思想已在科学研究实践中逐渐显示出空前强大的生命力。
比较可以生奇谋,比较可以出良策。本书基本方法主要是运用比较学和比较化学思想中相关研究方法进行分子的构效关系研究,简要构筑从量子化学通向物理有机化学或分子药学的桥梁,主要介绍作者及其合作者近几年来运用比较化学思想方法在物理有机化学和药物分子设计领域所取得的部分新结果。
本书可供化学、物理学、计算机科学、生命科学、化工医药及自然科学或社会科学相关领域的科教工作者参考,也可以作为相关专业的研究生教材或大学师生的教学参考书。

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