Abstract
Human coronavirus OC43 (HCoV-OC43) causes severe respiratory tract illness in humans. In the present study, we carried out 100 ns molecular dynamics (MD) simulations to investigate the conformational dynamics of HCoV-OC43 spike (S) glycoprotein complexes with sialic acid (SIA) analogs. The binding affinity between the HCoV-OC43 S and SIA analogs is analyzed using NAMD and MM-PBSA binding free energy calculation. It is concluded from the results of NAMD and MM/PBSA that the order of binding specificity toward HCoV-OC43 S is 9-O-Ac-Sia > SIA > Neu5Gc > zanamivir > Neu5Ac2en.
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