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Computational quantum mechanical investigation of the functionalized AlN nanotube as the smart carriers for levodopa drug delivery: a DFT analysis

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Abstract

Many research studies have been carried out on various nanostructures regarding their potential applications in drug delivery for treating different cancers. In fact, the serious side effects can be minimized by delivering various anticancer drugs to particular tumour cells. Within the present study, the ability of a pure AlN nanotube (PAlN-NT) and X-decorated (X = Au, Pt and Ir) AlN-NT to deliver the anticancer levodopa (LVP) drug is inspected through DFT computations. The results demonstrate that PAlN-NT is not suitable for the drug delivery of LVP. Decoration of the Au, Pt and Ir metals into the AlN-NT, respectively, raised the adhesion energy (Ead) of LVP from −4.3 to −27.2, −28.1 and −29.5 kcal mol−1. Ead for LVP/Ir-decorated AlN-NT structures is approximately −26.8 kcal mol−1 in the aqueous phase. Moreover, there is a substantial amount of charge transfer from LVP to the surface of the X-decorated AlN-NT based on the NBO analysis. Hence, based on the computations undertaken within this work, the X-decorated AlN-NT, especially Ir-decorated AlN-NT, can be utilized as a suitable LVP carrier.

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Authors and Affiliations

  1. Department of Pharmacy, Chia Nan University of Pharmacy and Science, Tainan, 110335, Taiwan

    Chou-Yi Hsu

  2. Department of CEA, GLA University, Mathura, 281406, India

    Anupam Yadav

  3. Department of Radiology and Sonar Techniques, Al-Noor University College, Nineveh, 313471, Iraq

    Sura Mohammad Mohealdeen

  4. Department of Optical Techniques, Al-Zahrawi University College, Karbala, 217911, Iraq

    Yousra Ali Abdulsayed

  5. Department of Pharmacy, Al-Zahrawi University College, Karbala, 217911, Iraq

    Ayat Hussein Adhab

  6. School of Studies in Chemistry, Pt. Ravishankar Shukla University, Raipur, 971547, India

    Saroj Sharma

  7. Faculty of Science, Technical Vocational University, Tehran, 13736-36471, Iran

    Saeed Aslanzadeh

  8. Faculty of Chemical and Petroleum Engineering, University of Tabriz, Tabriz, 51467-44146, Iran

    Bahman Darabinajand

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  1. Chou-Yi Hsu
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  2. Anupam Yadav
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  3. Sura Mohammad Mohealdeen
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Hsu, CY., Yadav, A., Mohealdeen, S.M. et al. Computational quantum mechanical investigation of the functionalized AlN nanotube as the smart carriers for levodopa drug delivery: a DFT analysis. Bull Mater Sci 47, 10 (2024). https://doi.org/10.1007/s12034-023-03079-y

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