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Raman spectra simulation of antiplatelet drug-platelet interaction using DFT.
Kundalevich, Anna; Kapitunova, Anastasia; Berezin, Kirill; Zyubin, Andrey; Moiseeva, Ekaterina; Rafalskiy, Vladimir; Samusev, Ilia.
Afiliación
  • Kundalevich A; Immanuel Kant Baltic Federal University, REC "Fundamental and Applied Photonics", Nanophotonics, Kaliningrad, 236016, Russia. kundalevich3@mail.ru.
  • Kapitunova A; Immanuel Kant Baltic Federal University, REC "Fundamental and Applied Photonics", Nanophotonics, Kaliningrad, 236016, Russia.
  • Berezin K; Institute of Physics, Saratov State University, Saratov, 410012, Russia.
  • Zyubin A; Immanuel Kant Baltic Federal University, REC "Fundamental and Applied Photonics", Nanophotonics, Kaliningrad, 236016, Russia.
  • Moiseeva E; Immanuel Kant Baltic Federal University, Kaliningrad, 236016, Russia.
  • Rafalskiy V; Immanuel Kant Baltic Federal University, Kaliningrad, 236016, Russia.
  • Samusev I; Immanuel Kant Baltic Federal University, REC "Fundamental and Applied Photonics", Nanophotonics, Kaliningrad, 236016, Russia.
Sci Rep ; 14(1): 1445, 2024 01 16.
Article en En | MEDLINE | ID: mdl-38228781
ABSTRACT
The paper reflects the results of molecular docking and mathematical DFT simulation for antiplatelet drugs and the target platelet receptor/ferment interaction in the limited area. The results of Raman spectra simulation are implemented and obtained from the interaction of the clopidogrel metabolite of the P2Y12 receptor. The interaction of aspirin with the COX-1 enzyme was also investigated. As a result, theoretical Raman spectra of the drug-receptor area were obtained. The theoretical data were compared with the experimental SERS results. The characteristic bands corresponding to metabolite/ferment and antiplatelet drug vibrations were clarified. The prospects of obtaining results for pathologies based on platelet conformations during cardiovascular diseases have been demonstrated.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Inhibidores de Agregación Plaquetaria / Aspirina Idioma: En Revista: Sci Rep Año: 2024 Tipo del documento: Article País de afiliación: Rusia Pais de publicación: Reino Unido
Texto completo
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Imprimir
XML
PubMed Links
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Inhibidores de Agregación Plaquetaria / Aspirina Idioma: En Revista: Sci Rep Año: 2024 Tipo del documento: Article País de afiliación: Rusia Pais de publicación: Reino Unido