QSAR modeling and docking analysis of D2 receptor with known olanzapine derivatives

Kiran Bhargava; Prahlad Kishore Seth; Kamlesh Kumar Pant; Rakesh Kumar Dixit; Vivek Agarwal; Kamal Kumar Sawlanid; Rajendra Nath

doi:10.6026/97320630016666

QSAR modeling and docking analysis of D2 receptor with known olanzapine derivatives

Bioinformation. 2020 Sep 30;16(9):666-671. doi: 10.6026/97320630016666. eCollection 2020.

Authors

Kiran Bhargava¹, Prahlad Kishore Seth², Kamlesh Kumar Pant¹, Rakesh Kumar Dixit¹, Vivek Agarwal¹, Kamal Kumar Sawlanid¹, Rajendra Nath¹

Affiliations

¹ King George's Medical University Erstwhile CSMMU, Lucknow, UP, India.
² Biotech Park, Lucknow, UP, India.

Abstract

Dopamine (D2) receptors are known drug targets for various antipsychotics used in Schizophrenia. Therefore, it is of interest to analyze the binding features of D2 receptors with known olanzapine derivatives for further consideration using molecular docking and QSAR analysis. A 2D QSAR model was built using energy-based descriptors generated by docking as independent variable and known Ki value of Olanzapine derivatives with D2 Receptor as dependent variable. QSAR model provided coefficient of determination of r2 of 0.7 in multiple linear regression analysis. The predictive performance of QSAR model was assessed using different cross-validation procedures. Thus, data shows that a ligand-receptor binding interaction for D2 Receptor using a QSAR model is promising approach to design novel and potent inhibitors of D2 Receptor.

Keywords: Antipsychotic agents; D2 receptor; Olanzapine derivatives; QSAR; Schizophrenia.