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

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Abstract

We are presenting results based on the density-functional theory, DFT, in order to obtain stable structures of the doxorubicin molecule that may lead for healthier ways to inhibit cancer cells for humans. We obtained several electrochemical properties; such as electronic affinity, chemical potential, chemical hardness, electrophilicity index, and ionization potential. The maximum reactivity zone of a molecule is obtained founding its HOMO–LUMO boundary molecular orbitals and reactive sites were determined by Fukui indices. The distribution of electric charges and Mulliken population were obtained to determine areas and sites with excess or deficit of electrons. The Raman spectrum was theoretically obtained. The information presented would be very useful for possible new anticancer drugs.

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Acknowledgements

The authors are grateful for the support received from the National System of Researchers, (SNI) of the National Council of Science and Technology of Mexico (CONACyT), to Universidad Autónoma de la Ciudad de México (UACM), Instituto Politécnico Nacional (IPN) of Mexico, and to the Universidad Nacional Autónoma de México (UNAM). Also, one of the authors acknowledged for the UACM financial support, by the CCyT-2021-3 project.

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Authors and Affiliations

  1. Autonomous University of Mexico City, Fray Servando Teresa de Mier 92, Col. Obrera, Cuauhtemoc, C.P. 06080, Mexico City, Mexico

    Ernesto Lopez-Chavez & Alberto Garcia-Quiroz

  2. Escuela Superior de Fisica y Matematicas, Instituto Politecnico Nacional, Edificio 9, Col. Lindavista, Del. Gustavo A. Madero, C.P 07738, Mexico City, Mexico

    Juan Carlos Santiago-Jiménez & Fray de Landa Castillo-Alvarado

  3. Centro de Investigación en Ciencia Aplicada y Tecnología Avanzada, Instituto Politécnico Nacional, Unidad Legaria, Calzada Legaria 694 Col. Irrigacion, Alc. Miguel Hidalgo, C.P. 11500, Mexico City, Mexico

    José A. I. Díaz-Góngora

  4. Facultad de Odontología, Universidad Nacional Autónoma de México, Av. Universidad 3000, Col. Copilco Universidad, Coyoacan, C.P. 04360, Mexico City, Mexico

    Rebeca Díaz-López

Authors
  1. Ernesto Lopez-Chavez
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  2. Alberto Garcia-Quiroz
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  3. Juan Carlos Santiago-Jiménez
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  4. José A. I. Díaz-Góngora
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  5. Rebeca Díaz-López
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  6. Fray de Landa Castillo-Alvarado
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Correspondence to Alberto Garcia-Quiroz.

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Lopez-Chavez, E., Garcia-Quiroz, A., Santiago-Jiménez, J.C. et al. Quantum–mechanical characterization of the doxorubicin molecule to improve its anticancer functions. MRS Advances 6, 897–902 (2021). https://doi.org/10.1557/s43580-021-00182-2

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  • DOI: https://doi.org/10.1557/s43580-021-00182-2

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