1 research outputs found
Lead identification and optimization of novel collagenase inhibitors; pharmacophore and structure based studies
In this study, chemical feature based pharmacophore models of MMP-1, MMP-8 and MMP-13 inhibitors have been developed with
the aid of HypoGen module within Catalyst program package. In MMP-1 and MMP-13, all the compounds in the training set
mapped HBA and RA, while in MMP-8, the training set mapped HBA and HY. These features revealed responsibility for the high
molecular bioactivity, and this is further used as a three dimensional query to screen the knowledge based designed molecules.
These pharmacophore models for collagenases picked up some potent and novel inhibitors. Subsequently, docking studies were
performed for the potent molecules and novel hits were suggested for further studies based on the docking score and active site
interactions in MMP-1, MMP-8 and MMP-13