Title

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

Authors

Kiran Bhargava^1*, Prahlad Kishore Seth², Kamlesh Kumar Pant¹, Rakesh Kumar Dixit¹, VivekAgarwal³, Kamal Kumar Sawlanid¹ & RajendraNath¹

Affiliation

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

Email

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

Article Type

Research Article

Date

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.

Keywords

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

Citation

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

Edited by

P Kangueane

ISSN

0973-2063

Publisher

Biomedical Informatics

License

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.