Abstract

2D QSAR ANALYSIS ON 1, 2, 4-TRIAZOLE- CONTAINING DIARYLPYRAZOLYL CARBOXAMIDE AS CB1 CANNABINOID RECEPTOR – LIGAND

Nidhi Gupta*, Kamta Prasad Namdeo and Lokesh Sahu

ABSTRACT

Conventional quantitative structure activity relationship (2D QSAR) study was performed on a series of 1, 2, 4– triazole containing Diarylpyrazolyl Carboxamide as CB1 Cannabinoid Receptor ligand by using molecular design suite software (VLifeMDS). This study was performed with 27 compounds (data set) using sphere exclusion (SE) algorithm, random and manual selection methods for the division of data set into training and test set. PLSR methodology with stepwise (SW) forward – backward variable selection method was used for building the QSAR models. Stastically significant QSAR models were generated. Among them most significant models has squared correlation (r2), cross validated correlation coefficient (q2) and predictive correlation coefficient (pred_r2) 0.9411,0.7370 and 0.7791 respectively. The best QSAR model indicates that the descriptors ChainCount, SssNHE-index, Bromines Count positively whereas descriptors XcompDipole negatively correlate the biological activity.

Keywords: 2D QSAR, PLSR, Cannabinoid receptor ligand, 1, 2, 4 –triazole- containing diarylpyrazolyl carboxamide derivatives.