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Title: Molecular dynamic simulations analysis of ritronavir and lopinavir as SARS-CoV 3CL<sup>pro</sup>inhibitors
Authors: Veena Nukoolkarn
Vannajan Sanghiran Lee
Maturos Malaisree
Ornjira Aruksakulwong
Supot Hannongbua
Keywords: Agricultural and Biological Sciences
Biochemistry, Genetics and Molecular Biology
Immunology and Microbiology
Issue Date: 21-Oct-2008
Abstract: 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 3CLprofree enzyme (free SARS) and its complexes with lopinavir (SARS-LPV) and ritonavir (SARS-RTV). The results show that flap closing was clearly observed when the inhibitors bind to the active site of SARS-CoV 3CLpro. The binding affinities of LPV and RTV to SARS-CoV 3CLprodo not show any significant difference. In addition, six hydrogen bonds were detected in the SARS-LPV system, while seven hydrogen bonds were found in SARS-RTV complex. © 2008 Elsevier Ltd. All rights reserved.
ISSN: 10958541
Appears in Collections:CMUL: Journal Articles

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