Exploring the potential of carbon nanocone as nanocarrier and sensor for targeted drug delivery and the detection of lomustine using DFT method

Q1 Social Sciences

South African Journal of Chemical Engineering Pub Date : 2025-02-25 DOI:10.1016/j.sajce.2025.02.009

Negar Rajabi , Pouran Pourhakkak , Mohammad Reza Jalali Sarvestani

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引用次数: 0

Abstract

The study investigated the feasibility of utilizing carbon nanocone (CNC) as nanocarrier and sensor for the targeted drug delivery and detection of lomustine (LMT), employing density functional theory calculations. The interaction between LMT and CNC was analyzed in three configurations to identify the most stable arrangement. The findings demonstrated a stable, exothermic, and spontaneous interaction, underscoring the potential of CNC as an effective nanocarrier for LMT delivery. Further analyses examined the influence of water as a solvent and temperature variations on the thermodynamic parameters, revealing that these factors had minimal impact on the interaction. Notably, interactions were slightly stronger in a vacuum and at lower temperatures. Additionally, Frontier Molecular Orbital analysis revealed a significant reduction in the CNC's bandgap from 7.536 eV to 5.199 eV, a decrease of approximately 31.015 %, following LMT adsorption. This reduction indicates a considerable enhancement in the electrochemical conductivity of CNC during LMT uptake, suggesting their promising application as diagnostic tools for the electrochemical detection of LMT.

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探讨碳纳米锥作为纳米载体和传感器在靶向给药及洛莫司汀检测中的应用潜力

本研究利用密度泛函理论计算，探讨了利用碳纳米锥（CNC）作为纳米载体和传感器用于洛莫司汀（LMT）靶向给药和检测的可行性。在三种配置中分析了LMT和CNC之间的相互作用，以确定最稳定的安排。研究结果表明，CNC具有稳定、放热和自发的相互作用，强调了CNC作为LMT有效纳米载体的潜力。进一步的分析考察了水作为溶剂和温度变化对热力学参数的影响，揭示了这些因素对相互作用的影响最小。值得注意的是，在真空和较低温度下，相互作用略强。此外，前沿分子轨道分析显示，在LMT吸附后，CNC的带隙从7.536 eV显著降低到5.199 eV，降低了约31.015%。这种减少表明在LMT摄取过程中CNC的电化学导电性有相当大的增强，表明它们有希望作为LMT电化学检测的诊断工具。

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

South African Journal of Chemical Engineering Social Sciences-Education

CiteScore

8.40

自引率

0.00%

发文量

100

审稿时长

33 weeks

期刊介绍： The journal has a particular interest in publishing papers on the unique issues facing chemical engineering taking place in countries that are rich in resources but face specific technical and societal challenges, which require detailed knowledge of local conditions to address. Core topic areas are: Environmental process engineering • treatment and handling of waste and pollutants • the abatement of pollution, environmental process control • cleaner technologies • waste minimization • environmental chemical engineering • water treatment Reaction Engineering • modelling and simulation of reactors • transport phenomena within reacting systems • fluidization technology • reactor design Separation technologies • classic separations • novel separations Process and materials synthesis • novel synthesis of materials or processes, including but not limited to nanotechnology, ceramics, etc. Metallurgical process engineering and coal technology • novel developments related to the minerals beneficiation industry • coal technology Chemical engineering education • guides to good practice • novel approaches to learning • education beyond university.