C(60) fullerene against SARS-CoV-2 coronavirus: an in silico insight

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

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 C(60) 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 C(60) fullerene was done; it has resulted in one and two possible binding mechanisms, respectively. In the case of 3CLpro, C(60) fullerene interacts in the catalytic binding pocket. And for RdRp in the first model C(60) 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 C(60) fullerene in the fight against COVID-19 disease.