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2D-QSAR studies of 2-Imidazol-1-ylpyrimidine as a novel inhibitor of nitric oxide synthase dimerization as novel anti-inflammatory agent


Ruchi, Shivani Sharma1*, Sarvesh Paliwal1, Rajani Chauhan1 and Jaya Dwivedi2


1 Department of Pharmacy, 2  Department of Chemistry

Banasthali University, Banasthali, 304022, Rajasthan, India,

*E-mail:  sharmashivani1812@gmail.com, Ph.7737009926



Structure activity relationship has been reported for 71 compounds derived from 2-Imidazol-1-ylpyrimidine. Compounds in this class typically inhibit human nitric oxide synthase dimerization enzyme inhibition, specifically compounds that could mimic the substrate, arginine, or those that could directly interact with the haeme. The best quantitative structure activity relationship model for multiple linear relationship analysis was selected with a correlation coefficient (r2) of 0.786, cross validation r2 (CV) 0.763 and the standard error 0.521. For partial least square analysis correlation coefficient (r2) 0.776, CV r2  0.756, standard error 0.487 for neural networking analysis R2 of training set 0.877, R2  of test set 0.642. Results presented that the selected model has good predictability.


Keywords: 2-Imidazol-1-ylpyrimidine, Nitric Oxide Synthase Dimerization Inhibitor, 2D-QSAR