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

Published: 12 January 2018 by MDPI in MOL2NET'17, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 3rd ed. congress CHEMBIOINFO-03: Chem-Bioinformatics Congress Cambridge, UK-Chapel Hill and Richmond, USA, 2017

https://doi.org/10.3390/mol2net-03-05121

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

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