| 3D-QSAR Study on Apicidin Inhibit Histone Deacetylase |
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| 作者姓名： | 陈海峰 康九红 李强 曾宝珊 姚小军 范波涛 袁身刚 Panay A. Doucet J.P. |
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| 作者单位： | [1]KeyLaboratoryofComputerChemistry,ShanghaiInstituteofOrganicChemistry,ChineseAcademyofSciences,Shanghai200032,China [2]SchoolofLifeScience,LanzouUniversity,Lanzou,Gansu730000,China__1 [3]ITODYS,CNRSUMR7086,UniversiteParis7,1,rueGuydelaBrosse,75005Paris,France |
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| 基金项目： | ProjectsupportedbytheMinisterofScienceandTechnologyofChina (No .2 0 0 2AA2 3 10 11) ,theNationalNaturalScienceFoundationofChina (No .2 0 0 73 0 5 8) ,theScienceandTechnologyCommitteeofShanghai (No .0 2DJ14 0 13 ) ,ChineseAcademyofSciences NationalCentero |
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| 摘 要： | For Histone Deacetylase (HDAC) Inhibitor, four 3D-QSAR models for four types of different activities, were constructed.The cross-valldated q^2 value of CoMFA Model 1 is 0.624 and the noncross-validated r2 value is 0.939. The cross-validated q^2 value of Model 2 for training set is 0.652 and the noncross-validated r^2 value is 0.963. The cross-validated q^2 value for Model 3 is 0.713, with noncross-validated r^2 value 0.947. The crossvalidated q2 value for Model 4 is 0.566 with noncross-validated r^2 value 0.959. Their predicted abilities were validated by different test sets which did not include in training set. Then the relationship between substituents and activities was analyzed by using these models and the main influence elements in different positions (positions 8 and 14) were found. The polar donor electron group of position 8 could increase the activity of inhibition of HDAC, because it could form chelation with the catalytic Zn. Suitable bulk and positive groups at position 14 are favorable to anti-HDAC activity. These models could web interpret the relationship between inhibition activity and apicidin structure affording us important information for structurebased drug design.
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| 关 键 词： | 3D-QSAR 组蛋白脱乙酰基酶 抑制剂 CoMFA 药物设计 DNA 分子模型 |
3D-QSAR Study on Apicidin Inhibit Histone Deacetylase |
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| Hai‐Feng Chen,Jiu‐Hong Kang,Qiang Li,Bao‐Shan Zeng,Xiao‐Jun Yao,Bo‐Tao Fan,Shen‐Gang Yuan,A. Panay,J. P. Doucet.3D-QSAR Study on Apicidin Inhibit Histone Deacetylase[J].Chinese Journal of Chemistry,2003,21(12):1596-1607. |
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| Authors: | Hai‐Feng Chen Jiu‐Hong Kang Qiang Li Bao‐Shan Zeng Xiao‐Jun Yao Bo‐Tao Fan Shen‐Gang Yuan A Panay J P Doucet |
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| Abstract: | For Histone Deacetylase (HDAC) Inhibitor, four 3D-QSAR models for four types of different activities,were constructed. The cross-validated q 2 value of CoMFA Model 1 is 0.624 and the noncross-validated r 2 value is 0.939. The cross-validated q 2 value of Model 2 for training set is 0.652 and the noncross-validated r 2 value is 0.963. The cross-validated q 2 value for Model 3 is 0.713,with noncross-validated r 2 value 0.947. The cross-validated q 2 value for Model 4 is 0.566 with noncross-validated r 2 value 0.959. Their predicted abilities were validated by different test sets which did not include in training set. Then the relationship between substituents and activities was analyzed by using these models and the main influence elements in different positions (positions 8 and 14) were found. The polar donor electron group of position 8 could increase the activity of inhibition of HDAC,because it could form chelation with the catalytic Zn. Suitable bulk and positive groups at position 14 are favorable to anti-HDAC activity. These models could well interpret the relationship between inhibition activity and apicidin structure affording us important information for structure-based drug design. |
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| Keywords: | histone deacetylase inhibitor CoMFA 3D-QSAR |
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