QSAR Studies of Triterpenoid Saponin Analogues for Nematicidal Activity
A sets of 21 triterpenoidsaponins analogues with nematicidal activity was subjected to the two dimensional quantitative structure activity relationships studies using ‘VLife Molecular Drug Design 3.0 software’. QSAR model developed using Multiple Linear Regression (MLR), Partial Least Square (PLS) and Principle Component Regression (PCR) method. All types of 2D physiochemical descriptors categories and alignment independent including topological structure descriptors were studies for QSAR analysis. Then dataset of 21 molecules were divided into training set (16 compounds) and test set (5 compounds) by Sphere Exclusion method for Multiple Linear Regression model (MLR), Mannual method for Partial Least Square model (PLS) and Random method for Principal Component Regression model (PCR). Among them result of Multiple Linear Regression analysis showed significant predictive power as compare to other two methods. QSAR models were further validated for statistical significance and predictive ability by internal and external validation. It shows different statistical parameter having correlation coefficient (r2), significant cross validated correlation coefficient (q2) and F-test (For statistical significance) is0.8684, 0.8207 and 92.37 respectively. slogP are major positively contributing descriptor responsible for nematicidal activity. Thus this validated model brings important structural insight to aid the design of novel nematicidal agents.