The Effects of the Ionic Field Strength of Be2+, Mg2+, and Ca2+ and a Static Electric Field (SEF) on the Interaction Between Prothionamide and B12P12 Nanocage: A DFT and TD-DFT Study

IF 1.4 Q3 CHEMISTRY, MULTIDISCIPLINARY

Physical Chemistry Research Pub Date : 2022-01-01 DOI:10.22036/PCR.2021.292510.1930

M. Sameti, H. Khani

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引用次数: 0

Abstract

In the present study, the capability of B12P12 nanocage to detect and deliver prothionamide (PA) drug in the presence of static electric field (SEF=0.005 to SEF=0.075 a.u.) and Be+2, Mg+2 ,and Ca+2 ions encapsulated inside B12P12 nanocage are investigated at cam-B3LYP/ 6-31G (d, p) level of theory by using Gaussian 09 package. The electrical, quantum, thermodynamic parameters, QTAIM (The quantum theory of atoms in molecules), UV-visible, IR spectra, and RDG (Reduced density gradient) of all considered systems are calculated. The AIM, RDG, LOL (Localized orbital locator) and ELF (Electron localization function) results show that the type of bonding between the drug and the nanocage is a sigma bond and electrostatic. The Be+2 ion has the greatest effect on the electrical behavior of nanocage and increases the conductivity, activity, and electron affinity of nanocage, which is very important in the interaction of nanocage with drugs. The Eads, ΔG and ΔH values of PA drug adsorption on the surface of Be+2@B12P12 nanocage are more than other models. The calculation results show that the static electric field does not play a significant role in the conductivity properties of nanocage and the preparation of a suitable drug sensor.

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Be2+、Mg2+、Ca2+离子场强和静电场对Prothionamide与B12P12纳米笼相互作用的影响:DFT和TD-DFT研究

本研究采用高斯09封装方法，在camp - b3lyp / 6-31G (d, p)理论水平上研究了B12P12纳米笼在静电场(SEF=0.005 ~ 0.075 a.u)存在下，以及B12P12纳米笼内Be+2、Mg+2和Ca+2离子的检测和递送prothionamide (PA)药物的能力。计算了所有考虑系统的电学、量子、热力学参数、QTAIM(分子中原子的量子理论)、紫外可见光谱、红外光谱和RDG(降密度梯度)。AIM、RDG、LOL(定位轨道定位器)和ELF(电子定位函数)结果表明，药物与纳米笼之间的键结类型为sigma键和静电键。Be+2离子对纳米笼的电学行为影响最大，可以提高纳米笼的电导率、活性和电子亲和力，这在纳米笼与药物的相互作用中起着非常重要的作用。Be+2@B12P12纳米笼表面PA药物吸附的Eads、ΔG和ΔH值均大于其他模型。计算结果表明，静电场对纳米笼的电导率和合适的药物传感器的制备没有明显的影响。

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

Physical Chemistry Research CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

2.70

自引率

8.30%

发文量

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.