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In Silico Repurposing, Design, Synthesis and Biological Evaluation of Bisacodyl Analogues
Maité SYLLA-IYARRETA VEITIA 1 , Dany SIVERIO MOTA 2 , Vanessa LERARI 1 , Marta MARIN 3 , Rosa Giner 3 , Liliana Liliana VICET MURO 4 , Yankier Rivero Guerra 4 , Françoise Dumas 5 , Clotilde FERROUD 1 , Peter DE WITTE 6 , Alexander CRAWFORD 6 , Vicente ARAN 7 , Yovani MARRERO PONCE 8

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,Department of Pharmacology, Faculty of Pharmacy, Universitat de València, València, Spain,Laboratory for Molecular Biodiscovery, Department of Pharmaceutical and Pharmacological Sciences, University of Leuven, Herestraat 49, 3000 Leuven, Belgium
3  Department of Pharmacology, Faculty of Pharmacy, Universitat de València, València, Spain
4  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
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  Laboratory for Molecular Biodiscovery, Department of Pharmaceutical and Pharmacological Sciences, University of Leuven, Herestraat 49, 3000 Leuven, Belgium
7  Instituto de Química Médica, CSIC, c/Juan de la Cierva 3, 28006 Madrid, Spain
8  Grupo de Investigación Ambiental (GIA), Fundación Universitaria Tecnológico de Comfenalco, Facultad de Ingenierías, Programa de Ingeniería de Procesos, Cartagena de Indias, Bolívar 130001, Colombia.,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 AG in Proceedings of MOL2NET 2017, International Conference on Multidisciplinary Sciences, 3rd edition in MOL2NET 2017, International Conference on Multidisciplinary Sciences, 3rd edition
MDPI AG, 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: biological evaluation, Bisacodyl Analogues, drug, Pharmacophore Structurally, SAR, Silico Repositioning, Silico Repurposing

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