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Number of intermolecular HB interactions in the complexes of targets (SRBD, RdRp and TMPRSS2) and ligands (ibrutinib and zanubrutinib) over the 100-ns timescale of MD simulations performed with NAMD. (a) TMPRSS2–zanubrutinib complex, (b) RdRp–zanubrutinib complex and (c) SRBD–ibrutinib complex. SRBD—spike protein receptor-binding domain; RdRp—RNA-dependent RNA polymerase; TMPRSS2—transmembrane serine protease 2; HB—hydrogen bond.
