Quantitative Structure-Activity Relationships for a series of inhibitors of Tetranychus cinnabarinus (Boisduval): CoMSIA studies

Abstract

In this study, a series of matrinic amide derivatives containing 1,3,4-thiadiazole scaffold exhibited a wide range of biological activity was used to investigate its structural requirements by using\xa0 3D-Quantitative structure activity relationship. Comparative Molecular Similarity Indices Analysis (CoMSIA) was performed on matrinic amide class of compounds as tetranychus cinnabarinus inhibitors The results obtained by CoMSIA method demonstrate high predictive capability of the model with cross-validation coefficient (q2) value equal\xa0 0.70. The 3D contour maps indicate that presence of H-acceptor and H-donor fields is highly desirable for biological activity with 27% and 25% respectively.