比較化學(xué)：構(gòu)筑量子化學(xué)通向分子藥學(xué)的橋梁

第1章比較學(xué)與比較化學(xué)概論
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?理應(yīng)用簡(jiǎn)例
１??2Applied simple example of comparative study
１?保潮冉匣?學(xué)
１?保?The comparative chemistry
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第2章苯環(huán)取代基定位效應(yīng)的量子化學(xué)高斯計(jì)算研究
Chapter 2Gaussian quantum chemical calculation on
benzene ring substituents orientation effect
２?保繃孔踴?學(xué)高斯計(jì)算結(jié)果
2??1Results of Gaussian quantum chemical calculation
２?保步峁?與討論
2??2Results and discussion
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第3章Diels??Alder反應(yīng)活性的量子化學(xué)計(jì)算研究
Chapter 3The quantum chemical calculation on Diels??
Alder reactivity
３?保蹦薌斷喙贗?
3??1Level correlation diagram
３?保擦孔踴?學(xué)計(jì)算結(jié)果與討論
3??2Results and discussion of quantum chemical calculations
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第4章取代環(huán)己烷衍生物構(gòu)型的量子化學(xué)高斯計(jì)算研究
Chapter 4Configuration and conformational analysis of
substituted cyclohexane derivatives by Gaussian
quantum chemical calculation
４??1量子化學(xué)高斯計(jì)算結(jié)果
4??1Results of Gaussian quantum chemical calculation
４?保蔡致塾胄〗?
4??2Discussion and conclusion
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第5章芬太尼類化合物的藥效團(tuán)模型
Chapter 5Pharmacophore model of fentanyl compounds
５?保?GALAHAD模塊程序
5??1GALAHAD module program
５??2阿片μ受體激動(dòng)劑的藥效團(tuán)模型
5??2Pharmacophore model of μ opioid receptor agonist
５?保乘閹魘?據(jù)庫(kù)并尋找先導(dǎo)化合物
5??3Search the database and find lead compounds
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第6章芬太尼類化合物的三維定量構(gòu)效關(guān)系研究
Chapter 6Three??dimensional quantitative structure??activity
relationship studies of fentanyl compounds
６?保北冉戲腫映》治?
6??1Comparative molecular field analysis
６?保舶⑵?μ受體激動(dòng)劑的３D??QSAR模型
6??23D??QSAR model of μ opioid receptor agonist
６?保?CoMFA模型以及測(cè)試集驗(yàn)證
6??3CoMFA models and test set validation
６?保?CoMFA結(jié)果分析與討論
6??4Results and discussion of CoMFA analysis
６?保當(dāng)冉戲腫酉嗨埔蜃臃治齜椒?
6??5Comparative molecular similarity indices analysis methods
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第7章阿片μ受體的三維結(jié)構(gòu)模建及活性位點(diǎn)預(yù)測(cè)
Chapter 7The three??dimensional structure modeling and
active sites forecasts of the μ opioid receptor
７?保卑⑵?μ受體及阿片受體功能
7??1μ Opioid receptor and opioid receptor function
７?保舶⑵?μ受體的三維結(jié)構(gòu)模建
7??2The three??dimensional structure modeling of the μ opioid
receptor
７?保郴?于Composer模建的步驟
7??3Composer??based modeling steps
７?保窗⑵?μ受體活性位點(diǎn)的確定和分析
7??4The identification and analysis of the μ opioid receptor
active sites
７?保到崧?
7??5Conclusion
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第8章芬太尼類化合物與阿片μ受體相互作用的分子對(duì)接
與分子動(dòng)力學(xué)模擬
Chapter 8Interaction simulations between fentanyl
compounds and μ opioid receptor with
molecular docking and molecular dynamics
８?保斃檳饃稈∮敕腫傭越癰攀?
8??1Overview on virtual screening and molecular docking
８?保舶⑵?μ受體與激動(dòng)劑的分子對(duì)接
8??2Molecular docking between μ opioid receptor and agonist
８?保撤腫傭越詠峁?分析與討論以及作用機(jī)制分析
8??3Results analysis and discussion of molecular docking and
mechanism of action
８?保蔥灤圖ざ?劑的藥物分子設(shè)計(jì)
8??4Drug design of novel agonist
８?保搗姨?尼類化合物與阿片μ受體相互作用的分子動(dòng)力學(xué)
模擬
8??5Molecular dynamics simulations between fentanyl
compounds and μ opioid receptor
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References
第9章基于分子對(duì)接的咪唑啉類α2A?采鏨舷偎嗇芘涮迦?維
定量構(gòu)效關(guān)系
Chapter 93D??QSAR based molecular docking of α2A??
adrenergic imidazoline ligands
９?保奔撲惴椒?
9??1Calculation methods
９?保步峁?與討論
9??2Results and discussion
９?保辰崧?
9??3Conclusion
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References
第10章抗驚厥化合物的藥效團(tuán)搜索及其3D??QSAR研究
Chapter 10Pharmacophore search and 3D??QSAR study of the
anticonvulsant compounds
１０?保輩牧嫌敕椒?
10??1Materials and methods
１０?保?GALAHAD藥效團(tuán)模型搜索
10??2GALAHAD Pharmacophore model search
１０?保郴?于藥效團(tuán)的CoMFA分析
10??3CoMFA analysis based pharmacophore
１０?保唇峁?與討論
10??4Results and discussion
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References
第11章GABA受體抑制劑藥效團(tuán)搜索與CoMFA研究
Chapter 11Pharmacophore search and CoMFA study
of GABA receptor inhibitor
１１?保幣?言
11??1Introduction
１１?保?GALAHAD模型建立及CoMFA 研究
11??2GALAHAD Model and CoMFA
１１?保騁┬?團(tuán)及CoMFA模型結(jié)果分析
11??3Results of pharmacophore and CoMFA model
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References
第12章富勒醇和蛋白模型構(gòu)建
Chapter 12Fullerenol and protein modeling
１２?保幣?言
12??1Introduction
１２?保哺煥障┖透煥沾嫉墓菇?
12??2Fullerene and fullerenol modeling
１２?保掣煥障┖透煥沾技暗鞍字實(shí)慕峁?
12??3The structure of fullerenes and fullerenols and protein
１２?保蔥〗?
12??4Summary
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第13章Autodock計(jì)算研究富勒醇?駁鞍字實(shí)南嗷プ饔?
Chapter 13Interactions between fullerenols??protein with autodock calculation
１3?保幣?言
13??1Introduction
１３?保哺煥沾吉駁鞍字氏嗷プ饔眉撲惴椒?
13??2Calculated method of the interactions between
fullerenols??protein
１３?保掣煥沾吉駁鞍字氏嗷プ饔玫墓媛?
13??3The law of interaction between fullerenols??protein
１３?保蔥〗?
13??4Summary
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附錄一構(gòu)筑有機(jī)化學(xué)通向無(wú)機(jī)化學(xué)的橋梁
Appendix 1Build bridges between inorganic and
organic chemistry
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附錄二糖酶的分子設(shè)計(jì)及其三維構(gòu)效關(guān)系與分子醫(yī)學(xué)研究
Appendix 2Carbohydrase molecular design and its three??dimensional structure??activity relationships and molecular medicine research
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附錄三社會(huì)科學(xué)與力學(xué)的比較學(xué)研究概論
Appendix ３Comparative study between social sciences
and mechanics
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后記
Postscript