Download
journal.pone.0235030.pdf 3,20MB
WeightNameValue
1000 Titel
  • In silico identification of potential inhibitors of key SARS-CoV-2 3CL hydrolase (Mpro) via molecular docking, MMGBSA predictive binding energy calculations, and molecular dynamics simulation
1000 Autor/in
  1. Choudhary, M. Iqbal |
  2. Shaikh, Muniza |
  3. tul-Wahab, Atia |
  4. ur-Rahman, Atta |
1000 Erscheinungsjahr 2020
1000 Publikationstyp
  1. Artikel |
1000 Online veröffentlicht
  • 2020-07-24
1000 Erschienen in
1000 Quellenangabe
  • 15(7):e0235030
1000 Copyrightjahr
  • 2020
1000 Lizenz
1000 Verlagsversion
  • https://doi.org/10.1371/journal.pone.0235030 |
  • https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7380638/ |
1000 Ergänzendes Material
  • https://journals.plos.org/plosone/article?id=10.1371/journal.pone.0235030#sec014 |
1000 Publikationsstatus
1000 Begutachtungsstatus
1000 Sprache der Publikation
1000 Abstract/Summary
  • The incidence of 2019 novel corona virus (SARS-CoV-2) has created a medical emergency throughout the world. Various efforts have been made to develop the vaccine or effective treatments against the disease. The discovery of crystal structure of SARS-CoV-2 main protease has made the in silico identification of its inhibitors possible. Based on its critical role in viral replication, the viral protease can prove to be a promising “target” for antiviral drug therapy. We have systematically screened an in-house library of 15,754 natural and synthetic compounds, established at International Center for Chemical and Biological Sciences, University of Karachi. The in silico search for potential viral protease inhibitors resulted in nine top ranked ligands (compounds 1–9) against SARS-CoV-2 main protease (PDB ID: 6LU7) based on docking scores, and predictive binding energies. The in silico studies were updated via carrying out the docking, and predictive binding energy estimation, with a recently reported crystal structure of main protease (PDB ID: 6Y2F) at a better resolution i.e., 1.95 Å. Compound 2 (molecular bank code AAA396) was found to have highest negative binding energy of −71.63 kcal/mol for 6LU7. While compound 3 (molecular bank code AAD146) exhibited highest negative binding energy of -81.92 kcal/mol for 6Y2F. The stability of the compounds- in complex with viral protease was analyzed by Molecular Dynamics simulation studies, and was found to be stable over the course of 20 ns simulation time. Compound 2, and 3 were predicted to be the significant inhibitors of SARS-CoV-2 3CL hydrolase (Mpro) among the nine short listed compounds.
1000 Sacherschließung
lokal Hydrogen bonding
gnd 1206347392 COVID-19
lokal Biochemical simulations
lokal Crystal structure
lokal Proteases
lokal Molecular dynamics
lokal SARS-CoV-2
lokal Hydrolases
1000 Fächerklassifikation (DDC)
1000 Liste der Beteiligten
  1. https://orcid.org/0000-0001-5356-3585|https://frl.publisso.de/adhoc/uri/U2hhaWtoLCBNdW5pemE=|https://frl.publisso.de/adhoc/uri/dHVsLVdhaGFiLCBBdGlh|https://frl.publisso.de/adhoc/uri/dXItUmFobWFuLCBBdHRh
1000 Label
1000 Förderer
  1. Searle Company |
1000 Fördernummer
  1. -
1000 Förderprogramm
  1. -
1000 Dateien
1000 Förderung
  1. 1000 joinedFunding-child
    1000 Förderer Searle Company |
    1000 Förderprogramm -
    1000 Fördernummer -
1000 Objektart article
1000 Beschrieben durch
1000 @id frl:6422425.rdf
1000 Erstellt am 2020-08-10T11:24:05.075+0200
1000 Erstellt von 122
1000 beschreibt frl:6422425
1000 Bearbeitet von 122
1000 Zuletzt bearbeitet Mon Aug 10 11:32:17 CEST 2020
1000 Objekt bearb. Mon Aug 10 11:32:01 CEST 2020
1000 Vgl. frl:6422425
1000 Oai Id
  1. oai:frl.publisso.de:frl:6422425 |
1000 Sichtbarkeit Metadaten public
1000 Sichtbarkeit Daten public
1000 Gegenstand von

View source