Year: 2024
Type: conference-abstract
Abstract: ConclusionsCardiovascular diseases (CVDs) represent a major problem to humanity, having the highest mortality rates (above 85% of the deaths caused are due to heart attacks and strokes) in the category of natural causes [1].The fast treatment with anticoagulants inhibiting the activity of blood clotting factors represents a promising approach to stop the clot formation (thrombosis), and therefore, to protect the patients from fatal consequences.Inhibitors targeting blood clotting factor XIIIa (FXIIIa), that is involved in the last step of coagulation process, have been considered as a new generation of anticoagulants [2].Plasma FXIIIa is an enzyme, belonging to the family of transglutaminases (TGase), which is primary responsible for stabilization of the fibrin network by stabilizing the preformed clot.In the current study we aim at:• Performing a three-step virtual screening (VS) approach in order to estimate binding affinities (steps 1-3, Fig. 1) of a rationally selected set of small drug-like compounds using Single Crystal X-Ray Diffraction (SCXRD) technique in combination with the molecular modelling platform SeeSAR [3].
Source: European Peptide Symposium (EPS)
Authors: Ivan P. Bogdanov, Arijit Biswas, Diana Imhof, Nikolay T. Tzvetkov
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: bronze
Funder: Bulgarian National Science Fund
Awards: G1745364677, G6573394364
OpenAlex ID: W4402942176