Since the emergence of the severe acute respiratory syndrome (SARS) to date, neither an
effective antiviral drug nor a vaccine against SARS is available. However, it was found that a
mixture of two HIV-1 proteinase inhibitors, lopinavir and ritonavir, exhibited some signs of
effectiveness against the SARS virus. To understand the fine details of the molecular
interactions between these proteinase inhibitors and the SARS virus via complexation,
molecular dynamics simulations were carried out for the SARS-CoV 3CLpro free enzyme …