比较化学：构筑量子化学通向分子药学的桥梁

第1章比较学与比较化学概论
Chapter 1Comparative studies and comparative chemistry
１?保北冉涎Ц拍?
１?保?The concept of comparative study
１?保脖冉涎г?理应用简例
１??2Applied simple example of comparative study
１?保潮冉匣?学
１?保?The comparative chemistry
参考文献
Reference
第2章苯环取代基定位效应的量子化学高斯计算研究
Chapter 2Gaussian quantum chemical calculation on
benzene ring substituents orientation effect
２?保绷孔踊?学高斯计算结果
2??1Results of Gaussian quantum chemical calculation
２?保步峁?与讨论
2??2Results and discussion
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第3章Diels??Alder反应活性的量子化学计算研究
Chapter 3The quantum chemical calculation on Diels??
Alder reactivity
３?保蹦芗断喙赝?
3??1Level correlation diagram
３?保擦孔踊?学计算结果与讨论
3??2Results and discussion of quantum chemical calculations
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第4章取代环己烷衍生物构型的量子化学高斯计算研究
Chapter 4Configuration and conformational analysis of
substituted cyclohexane derivatives by Gaussian
quantum chemical calculation
４??1量子化学高斯计算结果
4??1Results of Gaussian quantum chemical calculation
４?保蔡致塾胄〗?
4??2Discussion and conclusion
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第5章芬太尼类化合物的药效团模型
Chapter 5Pharmacophore model of fentanyl compounds
５?保?GALAHAD模块程序
5??1GALAHAD module program
５??2阿片μ受体激动剂的药效团模型
5??2Pharmacophore model of μ opioid receptor agonist
５?保乘阉魇?据库并寻找先导化合物
5??3Search the database and find lead compounds
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第6章芬太尼类化合物的三维定量构效关系研究
Chapter 6Three??dimensional quantitative structure??activity
relationship studies of fentanyl compounds
６?保北冉戏肿映》治?
6??1Comparative molecular field analysis
６?保舶⑵?μ受体激动剂的３D??QSAR模型
6??23D??QSAR model of μ opioid receptor agonist
６?保?CoMFA模型以及测试集验证
6??3CoMFA models and test set validation
６?保?CoMFA结果分析与讨论
6??4Results and discussion of CoMFA analysis
６?保当冉戏肿酉嗨埔蜃臃治龇椒?
6??5Comparative molecular similarity indices analysis methods
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References
第7章阿片μ受体的三维结构模建及活性位点预测
Chapter 7The three??dimensional structure modeling and
active sites forecasts of the μ opioid receptor
７?保卑⑵?μ受体及阿片受体功能
7??1μ Opioid receptor and opioid receptor function
７?保舶⑵?μ受体的三维结构模建
7??2The three??dimensional structure modeling of the μ opioid
receptor
７?保郴?于Composer模建的步骤
7??3Composer??based modeling steps
７?保窗⑵?μ受体活性位点的确定和分析
7??4The identification and analysis of the μ opioid receptor
active sites
７?保到崧?
7??5Conclusion
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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
Chapter 8Interaction simulations between fentanyl
compounds and μ opioid receptor with
molecular docking and molecular dynamics
８?保毙槟馍秆∮敕肿佣越痈攀?
8??1Overview on virtual screening and molecular docking
８?保舶⑵?μ受体与激动剂的分子对接
8??2Molecular docking between μ opioid receptor and agonist
８?保撤肿佣越咏峁?分析与讨论以及作用机制分析
8??3Results analysis and discussion of molecular docking and
mechanism of action
８?保葱滦图ざ?剂的药物分子设计
8??4Drug design of novel agonist
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
8??5Molecular dynamics simulations between fentanyl
compounds and μ opioid receptor
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References
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
Chapter 93D??QSAR based molecular docking of α2A??
adrenergic imidazoline ligands
９?保奔扑惴椒?
9??1Calculation methods
９?保步峁?与讨论
9??2Results and discussion
９?保辰崧?
9??3Conclusion
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第10章抗惊厥化合物的药效团搜索及其3D??QSAR研究
Chapter 10Pharmacophore search and 3D??QSAR study of the
anticonvulsant compounds
１０?保辈牧嫌敕椒?
10??1Materials and methods
１０?保?GALAHAD药效团模型搜索
10??2GALAHAD Pharmacophore model search
１０?保郴?于药效团的CoMFA分析
10??3CoMFA analysis based pharmacophore
１０?保唇峁?与讨论
10??4Results and discussion
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第11章GABA受体抑制剂药效团搜索与CoMFA研究
Chapter 11Pharmacophore search and CoMFA study
of GABA receptor inhibitor
１１?保币?言
11??1Introduction
１１?保?GALAHAD模型建立及CoMFA 研究
11??2GALAHAD Model and CoMFA
１１?保骋┬?团及CoMFA模型结果分析
11??3Results of pharmacophore and CoMFA model
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第12章富勒醇和蛋白模型构建
Chapter 12Fullerenol and protein modeling
１２?保币?言
12??1Introduction
１２?保哺焕障┖透焕沾嫉墓菇?
12??2Fullerene and fullerenol modeling
１２?保掣焕障┖透焕沾技暗鞍字实慕峁?
12??3The structure of fullerenes and fullerenols and protein
１２?保葱〗?
12??4Summary
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第13章Autodock计算研究富勒醇?驳鞍字实南嗷プ饔?
Chapter 13Interactions between fullerenols??protein with autodock calculation
１3?保币?言
13??1Introduction
１３?保哺焕沾吉驳鞍字氏嗷プ饔眉扑惴椒?
13??2Calculated method of the interactions between
fullerenols??protein
１３?保掣焕沾吉驳鞍字氏嗷プ饔玫墓媛?
13??3The law of interaction between fullerenols??protein
１３?保葱〗?
13??4Summary
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附录一构筑有机化学通向无机化学的桥梁
Appendix 1Build bridges between inorganic and
organic chemistry
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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
Appendix 2Carbohydrase molecular design and its three??dimensional structure??activity relationships and molecular medicine research
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附录三社会科学与力学的比较学研究概论
Appendix ３Comparative study between social sciences
and mechanics
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后记
Postscript