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Fishing anti-inflammatories from known drugs: In silico repurposing, design, synthesis and biological evaluation of bisacodyl analogues

AutorVeítia, 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, P. A .M.; Crawford, A. D.; Arán, Vicente J. ; Ponce, Y. M.
Palabras claveAnti-inflammatory assay
Diarylmethylpyridines
Repurposing
Bisacodyl
Anti-inflammatory database
Atom-based bilinear indices
TOMOCOMD-CARDD Software
Fecha de publicación2017
EditorBentham Science Publishers
CitaciónCurrent Topics in Medicinal Chemistry 17: 2866-2887 (2017)
ResumenHerein 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 editorhttp://dx.doi.org/10.2174/1568026617666170817161953
URIhttp://hdl.handle.net/10261/169922
Identificadoresdoi: 10.2174/1568026617666170817161953
issn: 1568-0266
e-issn: 1873-4294
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