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首页> 外文期刊>Journal of applied biological chemistry >3D-QSARs analyses for Tyrosinase Inhibitory Activity of 2-Phenyl-1,4-benzopyrone (Flavones) Analogues and Molecular Docking
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3D-QSARs analyses for Tyrosinase Inhibitory Activity of 2-Phenyl-1,4-benzopyrone (Flavones) Analogues and Molecular Docking

机译：3D-QSARs分析2-苯基-1,4-苯并吡喃酮（黄酮）类似物的酪氨酸酶抑制活性和分子对接

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摘要

To understand the inhibitory activity with changing hydroxyl substituents (R-1-R-9) of polyhydroxy substituted 2-phenyl-1,4-benzopyrone analogues (1-25) against tyrosinase (PDB ID: oxy-form; 1WX2), molecular docking and the three dimensional quantitative structure-activity relationships (3D-QSARs: Comparative molecular field analysis (CoMFA) & Comparative molecular similarity indices analysis (CoMSIA)) were studied quantitatively. The statistically best models were CoMFA 1 and CoMSIA 1 model from the results. The optimized CoMSIA 1 model with the sensitivity of the perturbation and the prediction produced (dq(2')/dr(2yy')=1.009 & q(2)=0.511) by a progressive scrambling analysis were not dependent on chance correlation. The inhibitory activities with optimized CoMSIA 1 model were dependent upon electrostatic factor (51.4%) of substrate molecules. Contour mapping the 3D-QSAR models to the active site of tyrosinase provides new insight into the interaction between tyrosinase as receptor and 2-phenyl-1,4-benzopyrone analogues as inhibitor. Therefore, the results will be able to apply to the optimization of a new potent tyrosinase inhibitors.
机译：了解多羟基取代的2-苯基-1,4-苯并吡喃酮类似物（1-25）的羟基取代基（R-1-R-9）的变化对酪氨酸酶的抑制活性（PDB ID：氧基形式; 1WX2），分子定量研究了对接和三维定量构效关系（3D-QSAR：比较分子场分析（CoMFA）和比较分子相似性指标分析（CoMSIA））。从结果来看，统计学上最好的模型是CoMFA 1和CoMSIA 1模型。优化的CoMSIA 1模型具有扰动的敏感性和通过渐进式加扰分析得出的预测（dq（2'）/ dr（2yy'）= 1.009和q（2）= 0.511）不依赖于机会相关性。优化的CoMSIA 1模型的抑制活性取决于底物分子的静电因子（51.4％）。等高线图将3D-QSAR模型映射到酪氨酸酶的活性位点，可为酪氨酸酶作为受体与2-苯基-1,4-苯并吡喃酮类似物作为抑制剂之间的相互作用提供新的见解。因此，该结果将能够应用于新型强效酪氨酸酶抑制剂的优化。

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