Molecular Docking, 3D QSAR and Designing of New Quinazolinone Analogues as DHFR Inhibitors

Bulletin of the Korean chemical society

K. Meena Kumari¹  M. Vijjulatha¹  L. Yamini¹ 

关键词: Dihydrofolate Reductase (DHFR);    Three dimensional quantitative structure activity relationship (3D QSAR);    Ligand Based (LB);    Receptor Based (RB);    Comparative molecular field analysis (CoMFA);    Comparative molecular similarity indices analysis (;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

The three dimensional quantitative structure activity relationship (3D QSAR) models were developed using Comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA) and docking studies. The fit of Quinazolinone antifolates inside the active site of modeled bovine dihydrofolate reductase (DHFR) was assessed. Both ligand based (LB) and receptor based (RB) QSAR models were generated, these models showed good internal and external statistical reliability that is evident from the q2 loo, r2 ncv and r2 pred. The identified key features enabled us to design new Quinazolinone analogues as DHFR inhibitors. This study is a building bridge between docking studies of homology modeled bovine DHFR protein as well as ligand and target based 3D QSAR techniques of CoMFA and CoMSIA approaches.

【 授权许可】

Unknown