Molecular modeling studies of novel triazines as potent and selective phosphodiesterase 10A inhibitors using 2D quantitative structure-activity relationship

Rostami, Zahra; Sarmasti, Negin; Khazaei, Ardeshir; Zolfi Gol, Mohammad Ali; Yousefi Seyf, Jaber

doi:10.22075/chem.2017.637

Molecular modeling studies of novel triazines as potent and selective phosphodiesterase 10A inhibitors using 2D quantitative structure-activity relationship

Authors

Zahra Rostami

Negin Sarmasti

Ardeshir Khazaei

Mohammad Ali Zolfi gol

Jaber Yousefi seyf

10.22075/chem.2017.637

Abstract

The Two-dimensional Quantitative Structure-activity Relationship (2D-QSAR) of a series of 44 triazine derivatives with antischizophrenia and antihuntingdonâs property has been studied. Multiple Linear Regression (MLR), Principal Component Regression (PCR) and Partial Least Squares (PLS) were used as regression analysis techniques with an attempt to derive a correlation between the biological activity as dependent variable and various descriptors as independent variables. The QSAR studies were performed using VLife MDS software. The models were validated for predictivity by both internal (q2) and external (Pred_r2) validation. Results indicated this is no significant statistical differences between calculated activities of these compounds with laboratory quantities thus, the obtained models allowed us to predict Antischizophrenia and Antihuntingdon activities of new Triazines derivatives.

Keywords

Antischizophrenia

Antihuntingdon

Triazines

Multiple Linear Regression (MLR)

Principal Component Regression (PCR)

Partial Least Squares (PLS)