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.
Highlights
Based on WHO reports the new SARS-CoV-2 coronavirus is currently widespread all over the world
According to the above, isn’t surprising that the coronavirus life cycle comprises a number of potentially targetable steps, including endocytic entry into host cells (angiotensin-converting enzyme 2 (ACE2) and transmembrane protease serine 2 (TMPRSS2)), RNA replication, and transcription (helicase and RNA-dependent RNA polymerase (RdRp)), translation and proteolytic processing of viral proteins (3CLpro and PLpro), virion assembly, and release of new viruses through the exocytic s ystems[10]
Amidst the various viral proteins, few are irreplaceable for the virus life cycle. 3CLpro protein has a crucial role in the replication and expression of viral genes[11,12]
Summary
Based on WHO reports the new SARS-CoV-2 coronavirus is currently widespread all over the world. According to the above, isn’t surprising that the coronavirus life cycle comprises a number of potentially targetable steps, including endocytic entry into host cells (angiotensin-converting enzyme 2 (ACE2) and transmembrane protease serine 2 (TMPRSS2)), RNA replication, and transcription (helicase and RNA-dependent RNA polymerase (RdRp)), translation and proteolytic processing of viral proteins (3CLpro and PLpro), virion assembly, and release of new viruses through the exocytic s ystems[10]. The appearance of SARS-CoV-2 coronavirus with its real threat to human life requires the rapid development of innovative diagnostic tests and antiviral formulations. In this regards, nanobiomaterials represent alternative resource to fight coronaviruses at different stages of infection by selective a ction[23,24].
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