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| 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 |
| 顯示於類別: | [藥學系(所)] 期刊論文
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