Binding pose prediction of a drug candidate, cepharanthine, targeting the SARS-Cov-2 spike protein using large-scale MD simulations
Takashi Mitsui, Mitsuhito Wada, Nozomu Kamiya, Azuma Matsuura, Takefumi Yamashita · AIP conference proceedings · 2022
In this study, to obtain clues for drug development against the coronavirus disease 2019 (COVID-19) pandemic using our computational technologies, we performed binding pose prediction of a drug candidate targeting the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) spike protein by docking simulations and large-scale molecular dynamics (MD) simulations. Potential binding regions were detected on the surface of receptor binding domain (RBD) of the spike protein and the binding pose was predicted for a candidate compound (cepharanthine).