Development a QSAR Model of 1,3,4-Triazole Derivatives for Antioxidant Activity Prediction

Abstract

Antioxidants can control the generation of free radical by terminating the reaction chain. QSAR is method that used to explain the relationship between biological activity and the structure of chemical compounds. The aim of this study to develop QSAR model between antioxidant activity and molecular structure of 1,3,4-triazole derivatives using interval partial least squares (iPLS) as a variable selection method, and PLS as a regression method. After selection methods, six descriptors were selected to build the model. The model with six descriptors can explain 95% variance of antioxidant. The developed QSAR models have been confirmed by r2cal, r2cv, r2pre, RMSEC, RMSECV and RMSEP. The result shows that TDB05s, E2u and H7u are the most significant descriptors in the model which are related to antioxidant activity. These three are 3D descriptors and indicated that 3D descriptors very impotent to antioxidant activities. The final QSAR model can be used as a guide to predict free radical scavenger activities of new synthesized 1,3,4-triazol compounds.