Virtual screening: Using molecular docking and 3D-QSAR analysis of matrix metalloproteinase inhibitors

Laura Amador-Falcón, Daniela Rodríguez-Clavijo, Rosa Baldiris-Ávila, Verónica Valdiris-Ávila, Guillermo Salgado-Morán, Daniel Glossman-Mitnik, Ricardo Vivas-Reyes

Resultado de la investigación: Article

Resumen

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.

Idioma originalEnglish
Páginas (desde-hasta)1212-1224
Número de páginas13
PublicaciónJournal of the Chinese Chemical Society
Volumen60
N.º10
DOI
EstadoPublished - 2013

Huella dactilar

Drug Receptors
Endopeptidases
Matrix Metalloproteinase Inhibitors
Elastin
Sulfonamides
Proteoglycans
Gelatin
Matrix Metalloproteinases
Ether
Zinc
Glycoproteins
Screening
Collagen
Tissue
Calcium
Degradation
Molecules

ASJC Scopus subject areas

  • Chemistry(all)

Citar esto

Amador-Falcón, L., Rodríguez-Clavijo, D., Baldiris-Ávila, R., Valdiris-Ávila, V., Salgado-Morán, G., Glossman-Mitnik, D., & Vivas-Reyes, R. (2013). Virtual screening: Using molecular docking and 3D-QSAR analysis of matrix metalloproteinase inhibitors. Journal of the Chinese Chemical Society, 60(10), 1212-1224. https://doi.org/10.1002/jccs.201200459
Amador-Falcón, Laura ; Rodríguez-Clavijo, Daniela ; Baldiris-Ávila, Rosa ; Valdiris-Ávila, Verónica ; Salgado-Morán, Guillermo ; Glossman-Mitnik, Daniel ; Vivas-Reyes, Ricardo. / Virtual screening : Using molecular docking and 3D-QSAR analysis of matrix metalloproteinase inhibitors. En: Journal of the Chinese Chemical Society. 2013 ; Vol. 60, N.º 10. pp. 1212-1224.
@article{f291eb676adb41528778ee364ad87e14,
title = "Virtual screening: Using molecular docking and 3D-QSAR analysis of matrix metalloproteinase inhibitors",
abstract = "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.",
keywords = "CoMFA, CoMSIA, Metalloproteinases, MMP inhibitors, β-N-biaryl ether sulfonamide hydroxamates",
author = "Laura Amador-Falc{\'o}n and Daniela Rodr{\'i}guez-Clavijo and Rosa Baldiris-{\'A}vila and Ver{\'o}nica Valdiris-{\'A}vila and Guillermo Salgado-Mor{\'a}n and Daniel Glossman-Mitnik and Ricardo Vivas-Reyes",
year = "2013",
doi = "10.1002/jccs.201200459",
language = "English",
volume = "60",
pages = "1212--1224",
journal = "Journal of the Chinese Chemical Society",
issn = "0009-4536",
publisher = "Wiley-Blackwell",
number = "10",

}

Amador-Falcón, L, Rodríguez-Clavijo, D, Baldiris-Ávila, R, Valdiris-Ávila, V, Salgado-Morán, G, Glossman-Mitnik, D & Vivas-Reyes, R 2013, 'Virtual screening: Using molecular docking and 3D-QSAR analysis of matrix metalloproteinase inhibitors', Journal of the Chinese Chemical Society, vol. 60, n.º 10, pp. 1212-1224. https://doi.org/10.1002/jccs.201200459

Virtual screening : Using molecular docking and 3D-QSAR analysis of matrix metalloproteinase inhibitors. / Amador-Falcón, Laura; Rodríguez-Clavijo, Daniela; Baldiris-Ávila, Rosa; Valdiris-Ávila, Verónica; Salgado-Morán, Guillermo; Glossman-Mitnik, Daniel; Vivas-Reyes, Ricardo.

En: Journal of the Chinese Chemical Society, Vol. 60, N.º 10, 2013, p. 1212-1224.

Resultado de la investigación: Article

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 -

Amador-Falcón L, Rodríguez-Clavijo D, Baldiris-Ávila R, Valdiris-Ávila V, Salgado-Morán G, Glossman-Mitnik D y otros. Virtual screening: Using molecular docking and 3D-QSAR analysis of matrix metalloproteinase inhibitors. Journal of the Chinese Chemical Society. 2013;60(10):1212-1224. https://doi.org/10.1002/jccs.201200459