C60 fullerene against SARS-CoV-2 coronavirus: an in silico insight View Full Text


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Article Info

DATE

2021-09-07

AUTHORS

Vasyl V. Hurmach, Maksim O. Platonov, Svitlana V. Prylutska, Peter Scharff, Yuriy I. Prylutskyy, Uwe Ritter

ABSTRACT

Based on WHO reports the new SARS-CoV-2 coronavirus is currently widespread all over the world. So far > 162 million cases have been confirmed, including > 3 million deaths. Because of the pandemic still spreading across the globe the accomplishment of computational methods to find new potential mechanisms of virus inhibitions is necessary. According to the fact that C60 fullerene (a sphere-shaped molecule consisting of carbon) has shown inhibitory activity against various protein targets, here the analysis of the potential binding mechanism between SARS-CoV-2 proteins 3CLpro and RdRp with C60 fullerene was done; it has resulted in one and two possible binding mechanisms, respectively. In the case of 3CLpro, C60 fullerene interacts in the catalytic binding pocket. And for RdRp in the first model C60 fullerene blocks RNA synthesis pore and in the second one it prevents binding with Nsp8 co-factor (without this complex formation, RdRp can’t perform its initial functions). Then the molecular dynamics simulation confirmed the stability of created complexes. The obtained results might be a basis for other computational studies of 3CLPro and RdRp potential inhibition ways as well as the potential usage of C60 fullerene in the fight against COVID-19 disease. More... »

PAGES

17748

References to SciGraph publications

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  • 2019-05-28. Structure of the SARS-CoV nsp12 polymerase bound to nsp7 and nsp8 co-factors in NATURE COMMUNICATIONS
  • 2020-07-03. Phylogenetic Analysis and Structural Perspectives of RNA-Dependent RNA-Polymerase Inhibition from SARs-CoV-2 with Natural Products in INTERDISCIPLINARY SCIENCES: COMPUTATIONAL LIFE SCIENCES
  • 2018-10-31. C60 fullerene and its nanocomplexes with anticancer drugs modulate circulating phagocyte functions and dramatically increase ROS generation in transformed monocytes in CANCER NANOTECHNOLOGY
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  • 2016-02-12. Coronaviruses — drug discovery and therapeutic options in NATURE REVIEWS DRUG DISCOVERY
  • 2020-06-24. Structural plasticity of SARS-CoV-2 3CL Mpro active site cavity revealed by room temperature X-ray crystallography in NATURE COMMUNICATIONS
  • 2020-11-21. Screening marine algae metabolites as high-affinity inhibitors of SARS-CoV-2 main protease (3CLpro): an in silico analysis to identify novel drug candidates to combat COVID-19 pandemic in APPLIED BIOLOGICAL CHEMISTRY
  • 2016-12-23. C60 fullerene enhances cisplatin anticancer activity and overcomes tumor cell drug resistance in NANO RESEARCH
  • 2018-05-26. Scavenging of reactive oxygen and nitrogen species with nanomaterials in NANO RESEARCH
  • 2020-05-21. Structure of replicating SARS-CoV-2 polymerase in NATURE
  • 2017-01-05. Comparative Analysis of the Antineoplastic Activity of C60 Fullerene with 5-Fluorouracil and Pyrrole Derivative In Vivo in NANOSCALE RESEARCH LETTERS
  • Identifiers

    URI

    http://scigraph.springernature.com/pub.10.1038/s41598-021-97268-6

    DOI

    http://dx.doi.org/10.1038/s41598-021-97268-6

    DIMENSIONS

    https://app.dimensions.ai/details/publication/pub.1140937167

    PUBMED

    https://www.ncbi.nlm.nih.gov/pubmed/34493768


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