Excited-state electronic properties, structural studies, noncovalent interactions, and inhibition of the novel severe acute respiratory syndrome coronavirus 2 proteins in Ripretinib by first-principle simulations.
Density-functional theory
Molecular docking
Ripretinib
Severe acute respiratory novel coronavirus 2
Time-dependent density-functional theory
Journal
Journal of molecular liquids
ISSN: 0167-7322
Titre abrégé: J Mol Liq
Pays: Netherlands
ID NLM: 9882716
Informations de publication
Date de publication:
15 Feb 2021
15 Feb 2021
Historique:
received:
08
10
2020
revised:
16
12
2020
accepted:
18
12
2020
entrez:
4
1
2021
pubmed:
5
1
2021
medline:
5
1
2021
Statut:
ppublish
Résumé
Ripretinib is a recently developed drug for the treatment of adults with advanced gastrointestinal stromal tumors. This paper reports an attempt to study this molecule by electronic modeling and molecular mechanics to determine its composition and other specific chemical features via the density-functional theory (DFT), thereby affording sufficient information on the electronic properties and descriptors that can enable the estimation of its molecular bioactivity. We explored most of the physico-chemical properties of the molecule, as well as its stabilization, via the studies of the natural bond orbitals and noncovalent interactions. The electronic excitation, which is a time-dependent process, was examined by the time-dependent DFT with a CAM-B3LYP functional. The molecular docking study indicated that Ripretinib strongly docks with three known novel severe acute respiratory syndrome coronavirus 2 (SARS-n-CoV-2) proteins with a reasonably good docking score.
Identifiants
pubmed: 33390634
doi: 10.1016/j.molliq.2020.115134
pii: S0167-7322(20)37376-1
pmc: PMC7765765
doi:
Types de publication
Journal Article
Langues
eng
Pagination
115134Informations de copyright
© 2020 Elsevier B.V. All rights reserved.
Déclaration de conflit d'intérêts
Authors declare no conflicts of interest.
Références
Spectrochim Acta A Mol Biomol Spectrosc. 2020 Aug 5;236:118329
pubmed: 32299039
Lancet Respir Med. 2020 Apr;8(4):420-422
pubmed: 32085846
Clin Med (Lond). 2020 Mar;20(2):124-127
pubmed: 32139372
J Comput Chem. 2012 Feb 15;33(5):580-92
pubmed: 22162017
Heliyon. 2019 Nov 14;5(11):e02825
pubmed: 31763480
Br J Cancer. 2019 Nov;121(10):819-826
pubmed: 31607749
J Am Chem Soc. 2010 May 12;132(18):6498-506
pubmed: 20394428
Chirurg. 2008 Jul;79(7):638-43
pubmed: 18575832
Molecules. 2016 Jun 09;21(6):
pubmed: 27294896
J Mol Model. 2018 Nov 6;24(12):332
pubmed: 30402677
Comput Biol Chem. 2019 Feb;78:153-164
pubmed: 30530296
Nat Rev Cancer. 2019 Jul;19(7):370
pubmed: 31201392
Environ Health Perspect. 1985 Sep;61:191-202
pubmed: 2866089
Antiviral Res. 2020 May;177:104762
pubmed: 32147496
Lancet Oncol. 2020 Jul;21(7):923-934
pubmed: 32511981
Curr Pharmacol Rep. 2020 May 11;:1-15
pubmed: 32395418
J Mol Model. 2020 Nov 16;26(12):341
pubmed: 33200284
Phys Rev B Condens Matter. 1988 Jan 15;37(2):785-789
pubmed: 9944570
J Mol Liq. 2020 Nov 15;318:114082
pubmed: 32863490
Nucleic Acids Res. 2019 Jan 8;47(D1):D464-D474
pubmed: 30357411
Lancet. 2020 May 16;395(10236):1569-1578
pubmed: 32423584
J Mol Model. 2010 Nov;16(11):1731-42
pubmed: 20411398
Chem Rev. 2006 Jun;106(6):2065-91
pubmed: 16771443
Cancer Cell. 2019 May 13;35(5):738-751.e9
pubmed: 31085175
J Comput Chem. 2008 Apr 15;29(5):839-45
pubmed: 17849392
Heliyon. 2019 Jun 25;5(6):e01987
pubmed: 31304416
J Mol Graph Model. 2019 May;88:237-246
pubmed: 30772654
J Fluoresc. 2019 Jul;29(4):1013-1027
pubmed: 31309390
Cell Biosci. 2020 Mar 16;10:40
pubmed: 32190290
Heliyon. 2020 Jun 03;6(6):e04106
pubmed: 32529077
Photosynth Res. 2009 Nov-Dec;102(2-3):443-53
pubmed: 19238578
J Comput Chem. 2012 Nov 15;33(30):2363-79
pubmed: 22837029
J Med Chem. 2018 Oct 11;61(19):8797-8810
pubmed: 30204441
Eur J Cancer. 2019 Nov;121:29-39
pubmed: 31536852
Nucleic Acids Res. 2005 Jul 1;33(Web Server issue):W363-7
pubmed: 15980490