3D-QSAR STUDIES OF MATRIX METALLOPROTEINASE-13 INHIBITORS

Authors: G.B. Kulkarni1*, A. Siva Reddy1, Konda Ramadevi1, Devarapalli Kezia2, M.Narasimha Rao2

1Department of Chemistry, Madhu Malancha Degree college, Nizamabad-503180, Andhra Pradesh, INDIA;2Department of Chemical Engineering, Andhra University,Visakhapatnam-530003, Andhra Pradesh, INDIA;*E-mail: siva.reddy476@gmail.com

A Three-dimensional quantitative structure-activity relationship models have been derived using  molecule surface, electrostatic properties: positive and negative electrostatic fields, van der Waals effects and hydrophobic effects on a series of piperazine  based analogs acting as matrix metalloproteinase-13 (MMP-13) inhibitors. Correlation and   regression   analysis performed on these series of  MMP-13 inhibitors  .The  results are critically discussed on the basis of  Correlation matrix and significant regression Coefficients(R²=0.724). The obtained correlations also suggest that the presence of sulfonamide unit increase inhibitory activity of these molecules.

Keywords : 3D-QSAR; MMPs; Matrix Metalloprotinase-13 Inhibitors; Collagenases