ACE 抑制肽、抗菌肽和苦味肽的 CoMFA 和 CoMSIA 分析。
CoMFA and CoMSIA analysis of ACE-inhibitory, antimicrobial and bitter-tasting peptides.
机构信息
Chemical Engineering Research Center, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, PR China.
Chemical Engineering Research Center, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, PR China; State Key Laboratory of Chemical Engineering, Tianjin University, Tianjin 300072, PR China; Tianjin Key Laboratory of Membrane Science and Desalination Technology, Tianjin University, Tianjin 300072, PR China; The Co-Innovation Center of Chemistry and Chemical Engineering of Tianjin, PR China.
出版信息
Eur J Med Chem. 2014 Sep 12;84:100-6. doi: 10.1016/j.ejmech.2014.07.015. Epub 2014 Jul 7.
Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were applied to the ACE-inhibitory, antimicrobial, and bitter-tasting peptides. Predictive 3D-QSAR models were established using SYBYL multifit molecular alignment rule over a training set and a test set. The optimum models were all statistically significant with cross-validated coefficients (Q(2)) >0.5 and conventional coefficients (R(2)) >0.9, indicating that they were reliable enough for activity prediction. The obtained results may aid in the design of novel bioactive peptides.
比较分子场分析（CoMFA）和比较分子相似性指数分析（CoMSIA）被应用于 ACE 抑制肽、抗菌肽和苦味肽。使用 SYBYL 多拟合分子排列规则，通过训练集和测试集建立了预测性的 3D-QSAR 模型。最优模型均具有统计学意义，交叉验证系数（Q(2))>0.5，常规系数（R(2))>0.9，表明它们对于活性预测足够可靠。所得结果可能有助于设计新型生物活性肽。
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