Impact of Doxorubicin on Self-Organization of Congo Red: Quantum Chemical Calculations and Molecular Dynamics Simulations.
Journal
ACS omega
ISSN: 2470-1343
Titre abrégé: ACS Omega
Pays: United States
ID NLM: 101691658
Informations de publication
Date de publication:
11 Aug 2020
11 Aug 2020
Historique:
received:
11
03
2020
accepted:
14
07
2020
entrez:
18
8
2020
pubmed:
18
8
2020
medline:
18
8
2020
Statut:
epublish
Résumé
Quantum-chemical calculations and molecular dynamics simulation were applied to a model self-organization process of Congo red (CR) molecules in aqueous solution and the impact of doxorubicin (DOX) molecules on such a process. It was demonstrated that both pure CR/CR and mixed CR/DOX dimers were stable. Van der Waals interactions between aromatic units were responsible for a stacked dimer formation. An important source of stabilization in the CR/CR dimer was the polarization energy. In the CR/DOX mixed dimer long range, electrostatic interactions were the main driving force leading to complexation. An implicit solvent model showed that the formation of the CR/CR dimer was favored over the CR/DOX one. Molecular dynamics simulations demonstrated rapid complexation. In the pure CR system, short sequences of ribbon-like structures were formed. Such structures might be glued by hydrogen bonds to form bigger complexes. It was shown that the aromatic part of the DOX molecule enters CR ribbons with the sugar part covering the CR ribbons. These findings demonstrated that CR may find applications as a carrier in delivering DOX molecules; however, further more extensive investigations are required.
Identifiants
pubmed: 32803031
doi: 10.1021/acsomega.0c01095
pmc: PMC7424579
doi:
Types de publication
Journal Article
Langues
eng
Pagination
19377-19384Informations de copyright
Copyright © 2020 American Chemical Society.
Déclaration de conflit d'intérêts
The authors declare no competing financial interest.
Références
J Mol Graph. 1996 Feb;14(1):33-8, 27-8
pubmed: 8744570
J Comput Chem. 2010 Mar;31(4):671-90
pubmed: 19575467
J Chem Theory Comput. 2007 Mar;3(2):358-74
pubmed: 26637024
Spectrochim Acta A Mol Biomol Spectrosc. 2016 Mar 5;156:28-35
pubmed: 26641283
J Am Heart Assoc. 2012 Apr;1(2):e000364
pubmed: 23130126
Int J Mol Sci. 2019 Apr 26;20(9):
pubmed: 31027351
J Physiol Pharmacol. 1994 Sep;45(3):441-54
pubmed: 7841456
J Phys Chem B. 2010 Jun 17;114(23):7830-43
pubmed: 20496934
J Am Soc Nephrol. 2006 Dec;17(12):3458-71
pubmed: 17093068
Chem Rev. 2003 May;103(5):1793-873
pubmed: 12744694
Chem Rev. 2005 Aug;105(8):2999-3093
pubmed: 16092826
Chem Soc Rev. 2014 Jul 21;43(14):4989-5008
pubmed: 24531142
Chem Rev. 2016 Feb 24;116(4):2023-78
pubmed: 26583535
J Comput Chem. 2006 Nov 30;27(15):1787-99
pubmed: 16955487
Methods Enzymol. 2004;381:3-25
pubmed: 15063663
Materials (Basel). 2019 Jan 25;12(3):
pubmed: 30691079
Biopolymers. 2001 Nov;59(6):446-56
pubmed: 11598879
J Comput Chem. 2005 Dec;26(16):1781-802
pubmed: 16222654