Inhibition of COX-2 by Imidazoles

The descriptors of the RR model were ranked according to ]f [-value, and those with the highest values are reported in Table 11. The most influential indices in the correlation can be divided into three groups  

Electronic descriptors (SHssNH) which describe specific E-states 

Indices that quantify the electronic character of the molecifle, such as Oorb and a few of the triplet indices 

Since COX-2 inhibitors must fit into the cavity of the enzyme surface, the internal hydrogen bonding parameters might also reflect the conformational restriction that is required for the enzyme inhibitory action of these molecules. 

NHbint5 Number of potential internal hydrogen bonds of path length 5 

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