TY - JOUR
T1 - Virtual screening
T2 - Using molecular docking and 3D-QSAR analysis of matrix metalloproteinase inhibitors
AU - Amador-Falcón, Laura
AU - Rodríguez-Clavijo, Daniela
AU - Baldiris-Ávila, Rosa
AU - Valdiris-Ávila, Verónica
AU - Salgado-Morán, Guillermo
AU - Glossman-Mitnik, Daniel
AU - Vivas-Reyes, Ricardo
PY - 2013
Y1 - 2013
N2 - Matrix metalloproteinase (MMPs) are a family of calcium-dependent zinc-containing endopeptidases which are responsible for the tissue remodeling and degradation of the extracellular matrix (ECM), including collagens, elastins, gelatin, matrix glycoproteins, and proteoglycan. In this study, by using molecular docking and 3D-QSAR analysis we get new insights into the relationship between experimental IC50 values and their descriptors obtained from CoMSIA and CoMFAprograms. Obtained information on molecular structural of a series of β-N-biaryl ether sulfonamide hydroxamates as potential MMP inhibitors, that can be used to understand the drug receptor interactions of these kind of molecules.
AB - Matrix metalloproteinase (MMPs) are a family of calcium-dependent zinc-containing endopeptidases which are responsible for the tissue remodeling and degradation of the extracellular matrix (ECM), including collagens, elastins, gelatin, matrix glycoproteins, and proteoglycan. In this study, by using molecular docking and 3D-QSAR analysis we get new insights into the relationship between experimental IC50 values and their descriptors obtained from CoMSIA and CoMFAprograms. Obtained information on molecular structural of a series of β-N-biaryl ether sulfonamide hydroxamates as potential MMP inhibitors, that can be used to understand the drug receptor interactions of these kind of molecules.
KW - CoMFA
KW - CoMSIA
KW - Metalloproteinases
KW - MMP inhibitors
KW - β-N-biaryl ether sulfonamide hydroxamates
UR - http://www.scopus.com/inward/record.url?scp=84896338932&partnerID=8YFLogxK
U2 - 10.1002/jccs.201200459
DO - 10.1002/jccs.201200459
M3 - Article
AN - SCOPUS:84896338932
VL - 60
SP - 1212
EP - 1224
JO - Journal of the Chinese Chemical Society
JF - Journal of the Chinese Chemical Society
SN - 0009-4536
IS - 10
ER -