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Information × Registration Number 0222U000777, 0121U111199 , R & D reports Title Anticoronaviral activity of water-soluble C60 fullerenes in the creation of new prototypes of prophylactic and therapeutic drugs: in silico, in vitro and in vivo screenings popup.stage_title Head Prylutskyi Yurii І., Доктор фізико-математичних наук Registration Date 18-01-2022 Organization Taras Shevchenko National University of Kyiv popup.description2 The object of the study is the interaction of C60 fullerene with target proteins in the SARS-CoV-2 coronavirus (RdRp and 3CLpro) and ACE2 receptor protein. The aim of the study is to determine the anticoronaviral activity of C60 fullerene. Research methods: scanning electron microscopy, scanning tunneling microscopy, atomic force microscopy, dynamic light scattering, molecular dynamics, molecular docking. An aqueous solution of C60 fullerenes (C60FAS) was prepared and characterized using original ultrasonic technology, microscopic (SEM, STM, AFM) and spectroscopic (DLS) methods. So, the DLS results showed that freshly prepared C60FAS (concentration 0.15 mg/ml) is a typical colloidal solution, which mainly contains spherical nanoparticles with a hydrodynamic diameter ~50 nm. The value of the zeta potential for C60FAS was -27.0 mV, which indicates its high stability. A literature search was performed and active target proteins in the SARS-CoV-2 coronavirus (RdRp and 3CLpro) and sensitive cells of various organs (ACE2) capable of binding to C60 fullerene were selected. The design of potential "C60-protein" complexes in a simulated cellular medium was performed using the molecular dynamics (MD) and docking methods. It has been shown that C60 fullerenes can form a stable complex with the 3CLpro protein and thus inhibit the functional activity of SARS-CoV-2. According to the molecular docking results, C60 fullerene completely fills the selected binding sites of the RdRp protein. According to the MD results, key interactions with RdRp are retained for all binding sites. For 3CLpro and RdRp proteins, the binding energy to C60 fullerene was estimated using MMPBSA and MMGBSA methods. The design of potential C60 fullerene nanoclusters in water was performed and their ability to target RdRp and 3Clpro proteins and thus inhibit the functional activity of SARS-CoV-2 coronavirus was analyzed. Product Description popup.authors Gurmach Vasyl V. Zavalnyy Dmytro K. Platonov Maxim O. Prylutsʹka Svitlana V. Cherepanov Vsevolod V. popup.nrat_date 2022-03-09 Close