Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/169922
COMPARTIR / EXPORTAR:
SHARE CORE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Título: | Fishing anti-inflammatories from known drugs: In silico repurposing, design, synthesis and biological evaluation of bisacodyl analogues |
Autor: | Veítia, M. S. I.; Siverio Mota, D.; Lerari, V.; Marín, M.; Giner, R. M.; Vicet Muro, L.; Guerra, Y. R.; Dumas, F.; Ferroud, C.; De Witte, Peter A.M.; Crawford, A. D.; Arán, Vicente J. CSIC ORCID; Ponce, Y. M. | Palabras clave: | Anti-inflammatory assay Diarylmethylpyridines Repurposing Bisacodyl Anti-inflammatory database Atom-based bilinear indices TOMOCOMD-CARDD Software |
Fecha de publicación: | 2017 | Editor: | Bentham Science Publishers | Citación: | Current Topics in Medicinal Chemistry 17: 2866-2887 (2017) | Resumen: | Herein is described in silico repositioning, design, synthesis, biological evaluation and structure-activity relationship (SAR) of an original class of anti-inflammatory agents based on a polyaromatic pharmacophore structurally related to bisacodyl (BSL) drug used in therapeutic as laxative. We describe the potential of TOMOCOMD-CARDD methods to find out new anti-inflammatory drug-like agents from a diverse series of compounds using the total and local atom based bilinear indices as molecular descriptors. The models obtained were validated by biological studies, identifying BSL as the first anti-inflammatory lead-like using in silico repurposing from commercially available drugs. Several biological in vitro and in vivo assays were performed in order to understand its mechanism of action. A set of analogues of BSL was prepared using low-cost synthetic procedures and further biologically investigated in zebrafish models. Compound 5c and 7e exhibited the best antiinflammatory activities and represent new promising anti-inflammatory agents for further preclinical development. | Versión del editor: | http://dx.doi.org/10.2174/1568026617666170817161953 | URI: | http://hdl.handle.net/10261/169922 | DOI: | 10.2174/1568026617666170817161953 | Identificadores: | doi: 10.2174/1568026617666170817161953 issn: 1568-0266 e-issn: 1873-4294 |
Aparece en las colecciones: | (IQM) Artículos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
accesoRestringido.pdf | 15,38 kB | Adobe PDF | Visualizar/Abrir |
CORE Recommender
SCOPUSTM
Citations
7
checked on 12-abr-2024
WEB OF SCIENCETM
Citations
6
checked on 22-feb-2024
Page view(s)
273
checked on 18-abr-2024
Download(s)
119
checked on 18-abr-2024
Google ScholarTM
Check
Altmetric
Altmetric
NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.