EventsMOL2NET'17, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 3rd ed.
Event submissions
Published
with-doi10.3390/mol2net-03-05121
This submission belongs to the session 01. CHEMBIOINFO-03: Chem-Bioinformatics Congress Cambridge, UK-Chapel Hill and Richmond, USA, 2017 of the event MOL2NET'17, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 3rd ed.
Published date
12 Jan, 2018
Citation
Maité SYLLA-IYARRETA VEITIA, Dany SIVERIO MOTA, Vanessa LERARI, Marta MARIN, Rosa M. Giner, Liliana Liliana VICET MURO, Yankier Rivero Guerra, Françoise Dumas, Clotilde FERROUD, Peter A. M. DE WITTE, Alexander D. CRAWFORD, Vicente J. ARAN, Yovani MARRERO PONCE, In Silico Repurposing, Design, Synthesis and Biological Evaluation of Bisacodyl Analogues, in Proceedings of MOL2NET'17, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 3rd ed., 15 January–15 December 2017, MDPI: Basel, Switzerland, doi: 10.3390/mol2net-03-05121
Share
Email
Facebook
Twitter
LinkedIn

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

image
Maité SYLLA-IYARRETA VEITIA 1
Dany SIVERIO MOTA 2,3,4
Vanessa LERARI 1
Marta MARIN 3
Rosa M. Giner 3
Liliana Liliana VICET MURO 2
Yankier Rivero Guerra 2
Françoise Dumas 5
Clotilde FERROUD 1
Peter A. M. DE WITTE 4
Alexander D. CRAWFORD 4
Vicente J. ARAN 6
image
Yovani MARRERO PONCE 7,8
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
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
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
Poster
mol2net-03_SYLLA Fishing Antiinflammatories.pdf
mol2net-03_SYLLA Fishing Antiinflammatories.pdf
Cálculo de pKa de ácidos aspárticos en tiorredoxina a través de dinámica molecular
Bioenergy: A Sustainable Energy option