5-Heteroatom substituted pyrazoles as canine COX-2 inhibitors. Part III: Molecular modeling studies on binding contribution of 1-(5-methylsulfonyl)pyrid-2-yl and 4-nitrile

The SAR of the 5-heteroatom and aryl substituted pyrazoles with 4-nitrile substitution shows substantial improvement in activity against the COX enzymes. Molecular modelling studies were done to understand the reasons for such difference in activity. The potential interactions of the nitrile and pyridyl nitrogen within the active site that could explain this difference are highlighted.