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[] In Silico Repurposing, Design, Synthesis and Biological Evaluation of Bisacodyl Analogues

1 Equipe de Chimie moléculaire, Laboratoire de Chimie moléculaire, Génie de procédés chimiques et énergétiques, (CMGPCE, EA 7341), 2 rue de Conté, 75003 Paris, France
2 Unit of Computer-Aided Molecular “Biosilico” Discovery and Bioinformatic Research (CAMD-BIR Unit), Faculty of Chemistry-Pharmacy, Universidad Central “Marta Abreu” de Las Villas, Santa Clara, 54830, Villa Clara, Cuba
3 Department of Pharmacology, Faculty of Pharmacy, Universitat de València, València, Spain
4 Laboratory for Molecular Biodiscovery, Department of Pharmaceutical and Pharmacological Sciences, University of Leuven, Herestraat 49, 3000 Leuven, Belgium
5 Laboratoire BioCIS, CNRS UMR 8076, IPSIT and LabEx LERMIT, Faculté de Pharmacie, Université Paris Sud, Université Paris Saclay, 92296 Châtenay-Malabry Cedex, France
6 Instituto de Química Médica, CSIC, c/Juan de la Cierva 3, 28006 Madrid, Spain
7 Grupo de Investigación Ambiental (GIA), Fundación Universitaria Tecnológico de Comfenalco, Facultad de Ingenierías, Programa de Ingeniería de Procesos, Cartagena de Indias, Bolívar 130001, Colombia.
8 Universidad San Francisco de Quito (USFQ), Grupo de Medicina Molecular y Traslacional (MeM&T), Colegio de Ciencias de la Salud (COCSA), Escuela de Medicina, Edificio de Especialidades Médicas, Av. Interoceánica Km 12 ½ —Cumbayá. and Instituto de Simulació
* Author to whom correspondence should be addressed.
12 January 2018
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Abstract

In a recent article was 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.

Keywords

TOMOCOMD-CARDD Software, Atom-based bilinear indices, Anti-inflammatory database, Bisacodyl, Repurposing, Diarylmethylpyridines, Anti-inflammatory assay

Cite this article as

SYLLA-IYARRETA VEITIA, M.; SIVERIO MOTA, D.; LERARI, V.; MARIN, M.; Giner, R.; Liliana VICET MURO, L.; Rivero Guerra, Y.; Dumas, F.; FERROUD, C.; DE WITTE, P.; CRAWFORD, A.; ARAN, V.; MARRERO PONCE, Y. In Silico Repurposing, Design, Synthesis and Biological Evaluation of Bisacodyl Analogues. In Proceedings of the MOL2NET, International Conference on Multidisciplinary Sciences, 15 January–15 December 2017; Sciforum Electronic Conference Series, Vol. 3, 2018 ; doi:10.3390/mol2net-03-05121

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