QESAR study tripeptide analogues as antioxidation agents

Tóm tắt

A database consisting of 23 tripeptides was used to study the quantitative relationships between electric surface potential descriptors and antioxidant activity QESARs. The important structural descriptors SaaNH_acnt, SsOH_acnt, SaaN, SaaN_acnt, SsssCH, SaaaC, SsNH3p, SdO, SdO_acnt were selected for constructing the linear models QESARs with genetic algorithm. The best 4-variable linear model QESAR_linear including the structural descriptors SaaN, SdO, SdO_acnt and SsOH_acnt was constructed. The quality QESAR_linear was exhibited in statistical values R²_fitness of 97.5660, standard error of estimation SE of 0.0378, F-stat of 130.2731, R²_test of 93.3851. The non-linear model as neural network model QESAR_neural I(4)-HL(3)-O(1) with R²_fitness of 98.2296 was built by using structural descriptors in QESAR_linear model. The antioxidation activities of tripeptides resulting from QESAR_linear and QESAR_neural model were pointed out in values MARE, % of 27.4282 and 20.0672, respectively.