AUTHORS:
Svetlana N. Morozkina Institute of Chemistry, St. Petersburg University, Center of Chemical Engineering, ITMO University, Saint Petersburg, Russia
Petr P. Snetkov Institute of Chemistry, St. Petersburg University, Center of Chemical Engineering, ITMO University, Saint Petersburg, Russia
Mayya V. Uspenskaya Institute of Chemistry, St. Petersburg University, Center of Chemical Engineering, ITMO University, Saint Petersburg, Russia

ABSTRACT:
Cardiac amyloidosis is a clinical pathology, usually of a genetically mediated nature, initiated by the formation of amyloid fibrils, that lead to death. The number of clinically used molecules for the treatment of cardiac amyloidosis is very limited with strong side effects (for example, tafamidis and diflunisal). In this study, the methods of molecular modeling and computer docking of ligands using ICM-pro (Molsoft LLS, USA) were used to evaluate for the first time the level of side binding of small molecules possessing in vivo cardiovascular activity into the ligand-binding domains of 136 proteins derived from protein database. The correlation between these data with the experimental data available for the investigated molecules has been discussed. Thus, this approach opens new tool for the selection of target compounds for the treatment of cardiac amyloidosis with selected mode of action and less side-effects, as well as may be the basis for the molecular docking in other software.

Keywords: Cardiac Amyloidosis, Molecular Docking, Small Molecules, The Active Protein Centres, Mechanisms of Ligand Side Binding, Selective Mode of Action

Conference Venue: Male, Maldives
Conference Date: 5-7 November 2024

ISBN Number: 978-625-00-7517-3
DOI Number: https://doi.org/10.53375/imhsc.2024.35


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