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    Please use this identifier to cite or link to this item: https://ir.cnu.edu.tw/handle/310902800/34782


    標題: Computational quantum mechanical investigation of the functionalized AlN nanotube as the smart carriers for levodopa drug delivery: a DFT analysis
    作者: Hsu, Chou-Yi
    Yadav, Anupam
    Mohealdeen, Sura Mohammad
    Abdulsayed, Yousra Ali
    Adhab, Ayat Hussein
    Sharma, Saroj
    Aslanzadeh, Saeed
    Darabinajand, Bahman
    貢獻者: Chia Nan Univ Pharm & Sci, Dept Pharm
    GLA Univ, Dept CEA
    Al Noor Univ Coll, Dept Radiol & Sonar Tech
    Al Zahrawi Univ Coll, Dept Opt Tech
    Al Zahrawi Univ Coll, Dept Pharm
    Pt Ravishankar Shukla Univ, Sch Studies Chem
    Tech Vocat Univ, Fac Sci
    Univ Tabriz, Fac Chem & Petr Engn
    關鍵字: AlN nanotube
    Levodopa drug
    drug delivery
    DFT
    日期: 2023
    上傳時間: 2024-12-24 17:59:59 (UTC+8)
    出版者: INDIAN ACAD SCIENCES
    摘要: 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.
    關聯: Bulletin of Materials Science, v.47, n.1, Article 10
    Appears in Collections:[藥學系(所)] 期刊論文

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