Predicting the drug abuse activity of some novel 4-alkoxycarbonyl-1,5-diaryl-1, 2, 3-triazoles on CB1 cannabinoid receptor using 2D and 3D-QSAR (kNN-MFA) analysis

摘要

Two dimensional quantitative structure activity relationship (2D-QSAR) and three dimensional quantitative structure activity relationship (3D-QSAR) studies by means of Multiple Linear Regression (MLR), Partial Least Square (PLS) and Principal Component Regression (PCR) were performed on a series of 4-Alkoxycarbonyl-1, 5- diaryl-1, 2, 3-triazole analogues for the treatment of drug abuse disorder using software MDS 4.2 version (VLife Science). This study was performed with 13 compounds (Data set) using random as well as manual data selection methods for the division of the data into training and test set. MLR methodology with stepwise (SW) forwardbackward variable selection method was used for building the QSAR models. Statistically significant QSAR models were generated. Among them most significant model has squared correlation coefficient (r2) = 0.9895, cross validated correlation coefficient (q2) = 0.9747 and predictive correlation coefficient (pred_r2) = 0.9826 for the treatment of drug abuse disorders. The core idea of the present study is the search for novel 4-Alkoxycarbonyl-1, 5- diaryl-1, 2, 3-triazole analogues that would show promise to be useful in the treatment of drug abuse disorders.