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Carbazochrome carbon nanotube as drug delivery nanocarrier for anti-bleeding drug: quantum chemical study

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Abstract

The interaction between drugs and single-walled carbon nanotubes is proving to be of fundamental interest for drug system of delivery and nano-bio-sensing. In this study, the interaction of pristine CNT with carbazochrome, an anti-hemorrhagic or hemostatic agent, was investigated with M06-2X functional and 6-31G* basis set. All probable positions of related adsorption for these kind drugs were thought-out to find out which one is energetically suitable. Based on the achieved data, the stronger interactions appeared the oxygen atom of C = O group and nitrogen atom of imine groups. The topology analysis of QTAIM (quantum theory of atoms in a molecule) method was accomplished to understand the properties of interactions between the CNT and carbazochrome. Frontier molecular orbital energies of all systems, global index including stiffness, softness, chemical Gibbs energies, and electrophilicity parameters, as well as some other important physical data such as dipole moment, polarizability, anisotropy polarisibility, and hyperpolaribility were calculated, evaluated, and then compared together. The essence of the formed bonding model progress along the reaction roots was further validated using electron localization function (ELF) calculations. The highest values of adsorption energies were determined in the range of 18.24 up to 22.12 kcal mol−1 for these kind systems. The acceptable recovery time of 849 s was obtained for the desorption of carbazochrome from the CNT surface under UV-light. The final results exhibit that carbazochrome can serve as a promising carrier and also as sensitive sensors in any kind of practical application.

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All data generated or analyzed during this study are included in this published article.

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Funding

This study received financial support from Kastamonu University.

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Authors and Affiliations

  1. Department of Clinical Infectious Diseases and Medical Microbiology, Faculty of Medicine, Training and Research Hospital, Adiyaman University, Adıyaman, Turkey

    Hakan S. Sayiner

  2. Biomedical Engineering Department, Faculty of Engineering & Architecture, Kastamonu University, Kastamonu, Turkey

    Fatma Kandemirli, Majid Monajjemi & Fatemeh Mollaamin

  3. Department of Physics, Trakya University, 22030, Edirne, Turkey

    Serap Senturk Dalgic

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  1. Hakan S. Sayiner
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  2. Fatma Kandemirli
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Contributions

The first draft of the manuscript was written by Fatma Kandemirli and Hakan S. Sayiner, and all authors commented on previous versions of the manuscript. All authors contributed to the study conception and design, material preparation, data collection, research design, the acquisition, analysis, and interpretation of data. All authors read and approved the final manuscript.

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Correspondence to Fatma Kandemirli.

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Sayiner, H.S., Kandemirli, F., Dalgic, S.S. et al. Carbazochrome carbon nanotube as drug delivery nanocarrier for anti-bleeding drug: quantum chemical study. J Mol Model 28, 11 (2022). https://doi.org/10.1007/s00894-021-04948-1

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