Electron Density Analysis of SARS-CoV-2 RNA-Dependent RNA Polymerase Complexes.
AlteQ
RNA-dependent RNA polymerase
SARS-CoV-2
complementarity
electron density analysis
Journal
Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009
Informations de publication
Date de publication:
28 Jun 2021
28 Jun 2021
Historique:
received:
31
05
2021
revised:
22
06
2021
accepted:
25
06
2021
entrez:
2
7
2021
pubmed:
3
7
2021
medline:
16
7
2021
Statut:
epublish
Résumé
The work is devoted to the study of the complementarity of the electronic structures of the ligands and SARS-CoV-2 RNA-dependent RNA polymerase. The research methodology was based on determining of 3D maps of electron densities of complexes using an original quantum free-orbital AlteQ approach. We observed a positive relationship between the parameters of the electronic structure of the enzyme and ligands. A complementarity factor of the enzyme-ligand complexes has been proposed. The console applications of the AlteQ complementarity assessment for Windows and Linux (alteq_map_enzyme_ligand_4_win.exe and alteq_map_enzyme_ligand_4_linux) are available for free at the ChemoSophia webpage.
Identifiants
pubmed: 34203564
pii: molecules26133960
doi: 10.3390/molecules26133960
pmc: PMC8272208
pii:
doi:
Substances chimiques
Amides
0
Antiviral Agents
0
Ligands
0
Pyrazines
0
Ribonucleosides
0
Coronavirus RNA-Dependent RNA Polymerase
EC 2.7.7.48
favipiravir
EW5GL2X7E0
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Subventions
Organisme : RFBR, DST, CNPq, SAMRC
ID : project number 20-53-80002
Références
Pharmacol Res Perspect. 2020 Dec;8(6):e00674
pubmed: 33124786
Expert Opin Ther Pat. 2021 Apr;31(4):325-337
pubmed: 33475441
Nat Struct Mol Biol. 2021 Mar;28(3):319-325
pubmed: 33674802
Eur J Med Chem. 2010 May;45(5):1868-72
pubmed: 20133027
Future Med Chem. 2011 Jun;3(8):969-94
pubmed: 21707400
Curr Drug Discov Technol. 2019;16(4):437-448
pubmed: 30147011
Proc Natl Acad Sci U S A. 2021 Feb 16;118(7):
pubmed: 33526596
J Comput Aided Mol Des. 2008 Jun-Jul;22(6-7):489-505
pubmed: 18357415
Eur J Med Chem. 2021 Mar 5;213:113201
pubmed: 33524687
J Mol Model. 2012 Apr;18(4):1597-610
pubmed: 21805132
F1000Res. 2020 Sep 23;9:1166
pubmed: 33204411
J Mol Graph Model. 2002 Jan;20(4):313-28
pubmed: 11858640
J Comput Aided Mol Des. 2013 Sep;27(9):793-805
pubmed: 24077885
SLAS Discov. 2020 Dec;25(10):1141-1151
pubmed: 32660307
J Biomol Struct Dyn. 2021 Jun;39(9):3204-3212
pubmed: 32338164
J Virol. 1996 Sep;70(9):6083-96
pubmed: 8709232
Pharmacol Ther. 2020 May;209:107512
pubmed: 32097670
Clin Pharmacol Ther. 2020 Aug;108(2):242-247
pubmed: 32246834
J Chem Inf Model. 2006 Mar-Apr;46(2):844-51
pubmed: 16563016
Future Med Chem. 2021 May;13(10):863-875
pubmed: 33847171
Innovation (N Y). 2021 Feb 28;2(1):100080
pubmed: 33521757
J Chem Inf Model. 2021 Apr 26;61(4):1801-1813
pubmed: 33797240
Antimicrob Agents Chemother. 2002 Apr;46(4):977-81
pubmed: 11897578
Future Med Chem. 2020 Aug;12(15):1387-1397
pubmed: 32689817