| QSAR Studies on the COX-2 Inhibition by 3,4-Diarylcycloxazolones Based on MEDV Descriptor |
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| 引用本文： | 刘树深 崔世海 尹大强 施蕴渝 王连生. QSAR Studies on the COX-2 Inhibition by 3,4-Diarylcycloxazolones Based on MEDV Descriptor[J]. 中国化学, 2003, 21(11): 1510-1516. DOI: 10.1002/cjoc.20030211124 |
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| 作者姓名： | 刘树深 崔世海 尹大强 施蕴渝 王连生 |
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| 作者单位： | [1]StateKeyLaboratoryofPollutionControlandResourceReuse,SchooloftheEnvironment,NanjingUniversity,Nanjing,Jiangsu210093,China [2]LaboratoryofStructuralBiology,UniversityofScienceandTechnologyofChina,Hefei,Anhui230026,China |
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| 基金项目： | ProjectsupportedbytheNationalHighTechnologyResearchandDevelopmentProgramofChina (No .2 0 0 1AA64 60 10 4)andtheNa tionalNaturalScienceFoundationofChina (No .2 0 1770 0 8) |
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| 摘 要： | Selective inhibition of cyclooxygenase-2 (COX-2) might avoid the side effects of current available nonsteroidal antiinflammatory drugs while retaining their therapeutic efficacy. A novel variable selection and modeling method based on prediction is developed to construct the quantitative structure-activity relationships (QSAR) between the molecular electronegativity distance vector (MEDV) based on 13 atomic types and the biological activities of a set of selective cyclooxygenase-2 inhibitory molecules, 3,4-diarylcycloxazolones (DAA) plus indomethacin,naproxen, and celecoxib. Using multiple linear regression, a 5-variable linear model is developed with the calibrated correlation coefficient of 0.9271 and root mean square error of 0.17 in modeling stage and the validated correlation coefficient of 0.9030 and root mean square error of 0.20 in leave-one-out validation step, respectively. To further test the predictive ability of the model, 20 DAA compounds are picked up to construct a training set which is used to build a QSAR model and then the model is employed to predict the biological activities of the balance compounds. The predicted correlation coefficient and root mean square error are 0.9332 and 0.19, respectively.
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| 关 键 词： | 量子结构活性关联 COX-2抑制剂 3 4-二芳基环呃唑酮 分子电负性距离向量 变量选择 环加氧酶 抗炎药 |
QSAR Studies on the COX-2 Inhibition by 3,4-Diarylcycloxazolones Based on MEDV Descriptor |
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| LIU,Shu-Shen,a,b CUI,Shi-Hai a YIN,Da-Qiang a SHI,Yun-Yu b WANG,Lian-Sheng a aState Key Laboratory of Pollution Control and Resource Reuse,School of the Environment,Nanjing University,Nanjing,Jiangsu ,China bLaboratory of Structural Biology,University of Science and Technology of China,Hefei,Anhui ,China. QSAR Studies on the COX-2 Inhibition by 3,4-Diarylcycloxazolones Based on MEDV Descriptor[J]. Chinese Journal of Chemistry, 2003, 21(11): 1510-1516. DOI: 10.1002/cjoc.20030211124 |
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| Authors: | LIU Shu-Shen a b CUI Shi-Hai a YIN Da-Qiang a SHI Yun-Yu b WANG Lian-Sheng a aState Key Laboratory of Pollution Control Resource Reuse School of the Environment Nanjing University Nanjing Jiangsu China bLaboratory of Structural Biology University of Science Technology of China Hefei Anhui China |
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| Affiliation: | LIU,Shu-Shen,a,b CUI,Shi-Hai a YIN,Da-Qiang a SHI,Yun-Yu b WANG,Lian-Sheng a aState Key Laboratory of Pollution Control and Resource Reuse,School of the Environment,Nanjing University,Nanjing,Jiangsu 210093,China bLaboratory of Structural Biology,University of Science and Technology of China,Hefei,Anhui 230026,China |
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| Abstract: | Selective inhibition of cyclooxygenase-2 (COX-2) might avoid the side effects of current available nonsteroidal antiinflammatory drugs while retaining their therapeutic efficacy. A novel variable selection and modeling method based on prediction is developed to construct the quantitative structure-activity relationships (QSAR) between the molecular electronegativity distance vector (MEDV) based on 13 atomic types and the biological activities of a set of selective cyclooxygenase-2 inhibitory molecules,3,4-diarylcycloxazolones (DAA) plus indomethacin,naproxen,and celecoxib. Using multiple linear regression,a 5-variable linear model is developed with the calibrated correlation coefficient of 0.9271 and root mean square error of 0.17 in modeling stage and the validated correlation coefficient of 0.9030 and root mean square error of 0.20 in leave-one-out validation step,respectively. To further test the predictive ability of the model,20 DAA compounds are picked up to construct a training set which is used to build a QSAR model and then the model is employed to predict the biological activities of the balance compounds. The predicted correlation coefficient and root mean square error are 0.9332 and 0.19, respectively. |
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| Keywords: | variable selection molecular electronegativity distance vector 3 4-diarylcycloxazolones COX-2 inhibitor QSAR |
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