Analogue based design of MMP-13 (Collagenase-3) inhibitors.
3D-QSAR studies using MFA and RSA methods were performed on a series of 39MMP-13 inhibitors. Model developed by MFA method has a r(2)(cv) (cross-validated) of 0.616 while its r(2) (conventional) value is 0.822. For the RSA model r(2)(cv) and r(2) are 0.681 and 0.847, respectively. Both the models indicate good internal as well as external predictive abilities. These models provide crucial information about the field descriptors for the design of potential inhibitors of MMP-13.
Sarma
J A R P
JA
gvk bioSciences Pvt. Ltd., #210, My Home Tycoon, 6-3-1192, Begumpet, Hyderabad, India. sarma@gvkbio.com
Rambabu
G
G
Srikanth
K
K
Raveendra
D
D
Vithal
M
M
D000465:Algorithms; D017364:Collagenases / Q000737:chemistry; D053509:Matrix Metalloproteinase 13; D061965:Matrix Metalloproteinase Inhibitors; D008958:Models, Molecular; D011480:Protease Inhibitors / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology*; D011487:Protein Conformation; D021281:Quantitative Structure-Activity Relationship; D011955:Receptors, Drug / Q000737:chemistry; D012044:Regression Analysis
D061965:Matrix Metalloproteinase Inhibitors; D011480:Protease Inhibitors; D011955:Receptors, Drug; D017364:Collagenases; D053509:Matrix Metalloproteinase 13