TD-DFT、NBO、AIM、RDG及5-氟尿嘧啶药物与嘌呤和P掺杂Al12N12纳米笼相互作用的热力学研究

IF 1.4 Q3 CHEMISTRY, MULTIDISCIPLINARY
M. Sameti, H. Zanganeh
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引用次数: 1

摘要

在本研究中,使用密度泛函理论(DFT)在cam-B3LYP/6-31G(d,P)理论水平上研究了原始和P掺杂的Al12N12纳米笼递送和检测5-氟尿嘧啶(5-FU)抗癌药物的能力。计算了所选模型的吸附能、热力学参数、自然键轨道(NBO)、分子中原子理论(AIM)、量子参数、还原密度梯度(RDG)和紫外可见光谱,并对结果进行了分析。吸附能(Eads)和热力学参数(ΔG和ΔH)的值5-FU@Al12N12和5-FU@Al12N11P配合物是阴性的,所获得的结果表明,所有的吸附过程都是自发的,适合于进行药物递送。所有研究的体系在水和乙醇溶剂存在下的ΔΔG(sol)值都是正的,这种性质有利于生物系统中的射击药物。AIM、RDG、NBO计算结果表明,5-FU药物与Al12N12纳米笼的相互作用为弱共价型或强静电型。5-FU/Al12N12纳米笼复合物的带隙能量与原始值相比略有变化,因此原始和P掺杂的Al12N12纳米笼不是制造5-FU药物敏感传感器的优秀候选者。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
TD-DFT, NBO, AIM, RDG and Thermodynamic Studies of Interactions of 5-Fluorouracil Drug with Pristine and P-doped Al12N12 Nanocage
In the present study, the capability of the pristine and P-doped Al12N12 nanocage to deliver and detect of 5-Fluorouracil (5-FU) anticancer drug are investigated using the density functional theory (DFT) at the cam-B3LYP/6-31G(d, P) level of theory. The adsorption energy, thermodynamic parameters, natural bond orbital (NBO), atom in molecule theory (AIM), quantum parameters, reduced density gradient (RDG) and UV-visible spectrum for all selected models are calculated and results are analyzed. The values of adsorption energy (Eads) and thermodynamic parameters (ΔG and ΔH) for 5-FU@Al12N12 and 5-FU@Al12N11P complexes are negative and obtained results reveal that all adsorption processes are spontaneous and suitable to make a delivery of drug. The ΔΔG(sol) values of the all studied systems in the presence of water and ethanol solvent are positive and this property is favourable to shooting drug in biological system. The AIM, RDG, NBO calculated results indicate that the interaction between 5-FU drug and Al12N12 nanocage is weak covalent or strong electrostatic type. The bandgap energy of the 5-FU/Al12N12 nanocage complex alters slightly from original values, and so the pristine and P doped Al12N12 nanocage is not an excellent candidate for making a sensitive sensor for the 5-FU drug.
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来源期刊
Physical Chemistry Research
Physical Chemistry Research CHEMISTRY, MULTIDISCIPLINARY-
CiteScore
2.70
自引率
8.30%
发文量
18
期刊介绍: The motivation for this new journal is the tremendous increasing of useful articles in the field of Physical Chemistry and the related subjects in recent years, and the need of communication between Physical Chemists, Physicists and Biophysicists. We attempt to establish this fruitful communication and quick publication. High quality original papers in English dealing with experimental, theoretical and applied research related to physics and chemistry are welcomed. This journal accepts your report for publication as a regular article, review, and Letter. Review articles discussing specific areas of physical chemistry of current chemical or physical importance are also published. Subjects of Interest: Thermodynamics, Statistical Mechanics, Statistical Thermodynamics, Molecular Spectroscopy, Quantum Chemistry, Computational Chemistry, Physical Chemistry of Life Sciences, Surface Chemistry, Catalysis, Physical Chemistry of Electrochemistry, Kinetics, Nanochemistry and Nanophysics, Liquid Crystals, Ionic Liquid, Photochemistry, Experimental article of Physical chemistry. Mathematical Chemistry.
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