PropertyValue
?:abstract
  • The worldwide spread of COVID-19 (new coronavirus found in Wuhan in 2019) is an emergent issue to be tackled In fact, a great amount of works in various fields have been made in rather short period Here, we report a fragment molecular orbital (FMO) based interaction analysis on a complex between the SARS-CoV-2 main protease (Mpro) and its peptide-like inhibitor N3 (PDID: 6LU7) The target inhibitor molecule was segmented into five fragments in order to capture site specific interactions with amino acid residues of the protease The interaction energies were decomposed into several contributions, and then the characteristics of hydrogen bonding and dispersion stabilization were made clear Furthermore, the hydration effect was incorporated by the Poisson-Boltzmann () scheme From the present FMO study, His41, His163, His164, and Glu166 were found to be the most important amino acid residues of Mpro in interacting with the inhibitor, mainly due to hydrogen bonding A guideline for optimizations of the inhibitor molecule was suggested as well based on the FMO analysis
is ?:annotates of
?:creator
?:license
  • unk
?:publication_isRelatedTo_Disease
is ?:relation_isRelatedTo_publication of
?:source
  • WHO
?:title
  • Fragment Molecular Orbital Based Interaction Analyses on COVID-19 Main Protease - Inhibitor N3 Complex (PDID:6LU7)
?:type
?:who_covidence_id
  • #344
?:year
  • 2020

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