Quantum–mechanical characterization of the doxorubicin molecule to improve its anticancer functions

López-Chávez, Ernesto; Garcia-Quiroz, Alberto; Santiago-Jiménez, Juan Carlos; Díaz-Góngora, J.A.I.; Díaz-López, Rebeca; Castillo-Alvarado, Fray de Landa

doi:10.1557/s43580-021-00182-2

Cited by 4 publications

(1 citation statement)

References 22 publications

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“…Doxorubicin loading to the CND also affected the HOMO-LUMO gap (∆ HL ). The calculated Doxorubicin ∆ HL was in agreement with the one reported by Lopez-Chavez et al [59] using DFT approaches. The CNDs showed an ∆ HL of up to 1.56 eV, while the presence of Doxorubicin altered the ∆ HL by both increasing or decreased it based on its position.…”

Section: Doxo@cnds Model Structures Modellingsupporting

confidence: 89%

Computational Investigation of Interactions between Carbon Nitride Dots and Doxorubicin

2023

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The study of carbon dots is one of the frontiers of materials science due to their great structural and chemical complexity. These issues have slowed down the production of solid models that are able to describe the chemical and physical features of carbon dots. Recently, several studies have started to resolve this challenge by producing the first structural-based interpretation of several kinds of carbon dots, such as graphene and polymeric ones. Furthermore, carbon nitride dot models established their structures as being formed by heptazine and oxidized graphene layers. These advancements allowed us to study their interaction with key bioactive molecules, producing the first computational studies on this matter. In this work, we modelled the structures of carbon nitride dots and their interaction with an anticancer molecule (Doxorubicin) using semi-empirical methods, evaluating both geometrical and energetic parameters.

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Section: Doxo@cnds Model Structures Modellingsupporting

confidence: 89%

Computational Investigation of Interactions between Carbon Nitride Dots and Doxorubicin

2023

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Exploring the potential use of natural polymers to enhance the performance of MXene/MOF-5 nanocarrier in loading and co-loading of doxorubicin and curcumin

Bina,

Raissi,

Zaboli

2023

Polym. Bull.

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The adsorption of the two anti-cancer drugs doxorubicin (Dox) and curcumin (Cur) and also the simultaneous loading of both drugs on the surface of the innovative inorganic nanostructure MXene/MOF-5 (Mxn-MOF) was investigated using the molecular dynamics (MD) simulation method. In order to study the loading process in presence of polymer, two chitosan and alginate polymers were adsorbed on the carrier, and then the loading of drugs was investigated. Descriptors such as van der Waals energy (vdw), radial distribution function (RDF), and mean square displacement (MSD) were utilized. The values of interaction energies and RDF for the studied systems show that the adsorption of drug molecules in systems containing polymer is better than in pristine ones. It was found that the type of adsorbed polymer on the Mxn-Mof nanostructure has a noticeable effect on the interaction energy between Cur and Dox drugs with the carrier. The obtained results con rmed that increasing the number of drug molecules affects the loading and adsorption process. The analyzes show that in the co-loading system, the most stable complex with an average binding energy of -662.75 kJ /mol belongs to the Mxn-MOF-Chi-Dox/Cur system. The investigation of the studied systems con rms that in the presence of chitosan polymer, the adsorption of drug molecules is stronger in comparison to alginate polymer. The results obtained from this study provide detailed information about the interaction of polymeric drug compounds and nanocarriers at the atomic level, which can be useful in the design of intelligent drug delivery systems.

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Insights into the coordination chemistry of antineoplastic doxorubicin with 3d-transition metal ions Zn2+, Cu2+, and VO2+: a study using well-calibrated thermodynamic cycles and chemical interaction quantum chemistry models

Reyna-Luna

Soriano-Agueda

Vera

et al. 2023

J Comput Aided Mol Des

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Quantum–mechanical characterization of the doxorubicin molecule to improve its anticancer functions

Cited by 4 publications

References 22 publications

Computational Investigation of Interactions between Carbon Nitride Dots and Doxorubicin

Computational Investigation of Interactions between Carbon Nitride Dots and Doxorubicin

Exploring the potential use of natural polymers to enhance the performance of MXene/MOF-5 nanocarrier in loading and co-loading of doxorubicin and curcumin

Insights into the coordination chemistry of antineoplastic doxorubicin with 3d-transition metal ions Zn2+, Cu2+, and VO2+: a study using well-calibrated thermodynamic cycles and chemical interaction quantum chemistry models

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