The first principal study of decorated hexagonal boron nitride nanosheets with Ni and Pd atoms as drug carrier

IF 6 2区工程技术 Q1 ENGINEERING, MULTIDISCIPLINARY

Ain Shams Engineering Journal Pub Date : 2024-07-12 DOI:10.1016/j.asej.2024.102952

Ziming Wang , Yu Wan , Hongxia Li, Yi Wang

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引用次数: 0

Abstract

Development of advanced materials for drug delivery is of great importance for efficient cancer therapy. Among various materials for drug delivery, boron nitride has attracted much attention due to its unique properties for pharmaceutical applications. The efficiency of pure boron nitride nanosheets (BNNS) and modified BNNS by Ni and Pd atoms in the delivery process of the anticancer medicine 5-fluorouracil (5-FU) is studied here within the framework of density functional theory (DFT) method in different configurations. The computational method was carried out for better understanding the new drug delivery system design and release of drug. Calculation of the adsorption energy revealed that adsorption of drug via the F atom in the perpendicular configuration was more desirable than adsorption in the perpendicular state via the O atom of the drug molecule. On the other hand, Ni and Pd improved the geometry and electronic properties of the adsorption process. The Eads increased from −3.488 for pristine BNNS to −7.365 and −8.287 eV for Ni@BNNS and Pd@BNNS, respectively. The electronic band structures demonstrated the competency of the modified BNNS for adsorption of 5-FU medicine via change in the VBM, CBM, and E_gap values prior and after the molecules are adsorbed onto the surface.

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以镍和钯原子装饰的六方氮化硼纳米片作为药物载体的首次主要研究

开发先进的给药材料对高效治疗癌症具有重要意义。在各种给药材料中，氮化硼因其独特的药物应用特性而备受关注。本文在密度泛函理论（DFT）方法的框架内，研究了纯氮化硼纳米片（BNNS）和由镍原子和钯原子修饰的氮化硼纳米片在不同构型的抗癌药物 5-氟尿嘧啶（5-FU）给药过程中的效率。采用该计算方法是为了更好地理解新型给药系统的设计和药物释放。对吸附能的计算表明，在垂直构型下通过 F 原子吸附药物比在垂直状态下通过药物分子的 O 原子吸附更理想。另一方面，镍和钯改善了吸附过程的几何和电子特性。Ni@BNNS 和 Pd@BNNS 的 Eads 分别从原始 BNNS 的 -3.488 上升到 -7.365 和 -8.287 eV。电子能带结构通过分子吸附到表面前后 VBM、CBM 和 Egap 值的变化证明了改性 BNNS 吸附 5-FU 药物的能力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Ain Shams Engineering Journal Engineering-General Engineering

CiteScore

10.80

自引率

13.30%

发文量

441

审稿时长

49 weeks

期刊介绍： in Shams Engineering Journal is an international journal devoted to publication of peer reviewed original high-quality research papers and review papers in both traditional topics and those of emerging science and technology. Areas of both theoretical and fundamental interest as well as those concerning industrial applications, emerging instrumental techniques and those which have some practical application to an aspect of human endeavor, such as the preservation of the environment, health, waste disposal are welcome. The overall focus is on original and rigorous scientific research results which have generic significance. Ain Shams Engineering Journal focuses upon aspects of mechanical engineering, electrical engineering, civil engineering, chemical engineering, petroleum engineering, environmental engineering, architectural and urban planning engineering. Papers in which knowledge from other disciplines is integrated with engineering are especially welcome like nanotechnology, material sciences, and computational methods as well as applied basic sciences: engineering mathematics, physics and chemistry.