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題名 | On Structural Parameterization and Molecular Modeling of Peptide Analogues by Molecular Electronegativity Edge Vector (VMEE): Estimation and Prediction for Biological Activity of Dipeptides |
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作 者 | 李聲時志良; 傅遍紅; 王遠強; 劉樹深; | 書刊名 | Journal of the Chinese Chemical Society |
卷期 | 48:5 2001.10[民90.10] |
頁次 | 頁937-944 |
分類號 | 460.02 |
關鍵詞 | Molecular electronegativity edge vector; VMEE; Structural parameterization; Molecular modeling; Peptide analogues; Dipeptide; Quantitative structure activity relationship; QSAR; |
語文 | 英文(English) |
英文摘要 | Based on the distance between atoms and the electro-negativity of each atom, a new set of descriptors called the molecular electronegativity edge vector (VMEE) being applied to describe the molecular structure of peptide analogues, is proposed only from the primary structure of peptides. Here several quantitative structure activity relationship models are proposed on the biological activity of 58 angiotensin converting enzyme (ACE) inhibitors and of 47 bitter tasting dipeptides by multiple linear regression method. The results show that the novel molecular electronegativity edge vector (VMEE) has both excellent structural selectivity and good activity estimation. Besides, this novel molecular electronegative edge vector, because it is easy to calculate, will be useful in structure characterization and activity prediction of biological molecules. |
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