Impact of Doxorubicin on Self-Organization of Congo Red: Quantum Chemical Calculations and Molecular Dynamics Simulations.

ABSTRACT: 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, sho

SUBMITTER: Kwiecinska K 

PROVIDER: S-EPMC7424579 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature