Modelling of the Raman spectra drug-target interaction for human platelet P2Y12 receptor and COX-1 enzyme
Andrey Y.Zyubin, Anna A.Kundalevich, Anastasiya I.Kapitunova, Ilia G. Samusev
Abstract
The paper analyzes experimental and theoretical results for Raman spectra of drug-target interactions for P2Y12 receptor-clopidogrel and COX-1-aspirin complexes using the density functional theory (DFT) method. It also discusses the prospects for in silico screening based on the analysis of changes in the values of a set of identified biomarkers under different conditions. The mechanisms of biophysical processes that lead to changes in platelet P2Y12 receptors under the influence of drugs are explained. Spectral markers for binding are identified.
Speaker
Andrey Y Zyubin
Immanuel Kant Baltic Federal University
Россия
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