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



Kiran Bhargava1*, Prahlad Kishore Seth2, Kamlesh Kumar Pant1, Rakesh Kumar Dixit1, VivekAgarwal3, Kamal Kumar Sawlanid1 & RajendraNath1



1Department of Pharmacology and Therapeutics, 2Biotech Park, Lucknow, 3Department of psychiatry, 4Department of Medicine, King George’s Medical University Erstwhile CSMMU, Lucknow, UP, India



Kiren Bhargava - Email: kbhargavaphd@gmail.com; *Corresponding author


Article Type

Research Article



Submitted on February 12, 2020; Revision July 29, 2020; Accepted July 31, 2020; Published September 30, 2020



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.



Schizophrenia; Olanzapine derivatives; D2 receptor; QSAR, Antipsychotic agents



Bhargava et al. Bioinformation 16(9): 666-671 (2020) 


Edited by

P Kangueane






Biomedical Informatics



This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.