QSAR Study of New Biphenylic Derivatives as CB2 Receptor Ligands by Quantum Chemical Descriptors

Subject Areas :

Nosrat Madadi Mahani ¹ , Alireza Mohadesi zarandi ² , Najmeh Mohammadi ³

1 - Payam Noor University
2 - Payam Noor University
3 - Payam Noor University

Received: 2017-08-26 Accepted : 2018-01-06 Published : 2017-08-23

Keywords: Density functional theory (DFT), biphenylic derivatives, Quantum Descriptor, Quantitative Structure-Activity Relationship (QSAR),

Abstract :

A quantitative Structure-Activity Relationship (QSAR) model was applied to the prediction of the activity of new biphenylic derivatives as CB2 biphenyls ligands. The activity biphenylic derivatives were modeled with the descriptors of quantum-chemical calculations with density functional theory (DFT) method at B3LYP/6‒31G level. This study was conducted using the multiple linear regressions (MLR), the partial least square analysis (PLS) and the principal component analysis (PCA) method. Results displayed that the MLR method predicted of activity good enough. The best model, with six descriptors was selected. Also it indicates very good consistency towards data variations for the validation methods. The predicted values of activities are in suitable agreement with the experimental results. The obtained results suggested that the MLR method could be more helpful to predict the biological activity of biphenyls derivatives. It is anticipated to be useful to predict the activity of other compounds in the same groups.