β-Blockers bearing hydroxyethylamine and hydroxyethylene as potential SARS-CoV-2 Mpro inhibitors: rational based design, <i>in silico</i>, <i>in vitro</i>, and SAR studies for lead optimization.

Only at the time courses around 0–20 ns and 50–80 ns showed very close DH–A average distances (2.10 ± 0.23 Å and 1.99 ± 0.16 Å, respectively) inferring a highly significant hydrogen bond interaction and the crucial role of His-41 for CAR anchoring during these timeframes.

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