摘要用密度泛函理论研究了硅掺杂碳纳米管Si-CNT作为骨质疏松药物BMSF-BENZ的载体

Pub Date : 2022-07-05 DOI:10.15446/mo.n65.99010
Z. Al-Sawaff, S. Senturk Dalgic, F. Kandemirli
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引用次数: 1

摘要

本研究旨在研究硅掺杂碳纳米管(Si-CNT)检测和吸附BMSF-BENZ((4-溴-7-甲氧基-1-(2-甲氧基乙基)-5-{[3-(甲基磺酰基)苯基]甲基}-2-[4-(丙烷-2-))基)苯基]- 1h -1,3-苯并噻唑)分子的能力。为此,我们考虑了在Si-CNT纳米管表面吸附BMSF-BENZ药物的不同构型。使用密度泛函理论(DFT)在6-31G * *基集和B3LYP-B97D理论水平上对所有考虑的构型进行优化。然后,从优化后的结构中,对每个纳米颗粒选择7个稳定的位置来吸附BMSF-BENZ在纳米颗粒表面的(Br, N8, N9, N58, O35, O41和S)活性原子。建立了分子中原子的量子理论(QTAIM)、还原密度梯度(RDG)分析和分子轨道(MO)分析。计算结果表明,纳米管与药物之间的距离小于N8位点,且BMSF-BENZ对N8位点的吸附更有利于Si-CNT纳米管的吸附。吸附能、硬度、柔软度和费米能结果表明,BMSF-BENZ与Si-CNT相互作用的吸附能Eads在气相中分别为(-13.08,-43.50,-17.90,-31.29,-25.57,-16.56和-28.05)kcal/mol,是一种很有前途的药物吸附剂。此外,通过对原子的量子化学分子描述符和溶剂化吉布斯自由能的研究,证实了BMSF-BENZ药物与Si-CNT纳米粒子之间存在适当的自发相互作用。
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A DENSITY FUNCTIONAL THEORY (DFT) STUDY ON SILICON DOPED CARBON NANOTUBE Si-CNT AS A CARRIER FOR BMSF-BENZ DRUG USED FOR OSTEOPOROSIS DISEASE
This study aims to investigate the capability of Silicon-Doped Carbon Nanotube (Si-CNT) to detect and adsorb the BMSF-BENZ ((4-Bromo-7-methoxy-1-(2-methoxyethyl)-5-{[3-(methylsulfonyl)phenyl]methyl}-2-[4- (propane-2-))yl)phenyl]-1H-1,3-benzothiazole) molecular. For this purpose, we considered different configurations for adsorbing BMSF-BENZ drugs on the surface of the Si-CNT nanotube. All considered configurations are optimized using the density functional theory (DFT) at the 6-31G∗∗ basis set and B3LYP-B97D level of theory. Then from optimized structures, for each nanoparticle, we selected seven stable locations for the adsorption of BMSF-BENZ in (Br, N8, N9, N58, O35, O41 and S) active atoms on the surface of the selected nanoparticle. The quantum theory of atoms in molecules (QTAIM), reduced density gradient (RDG) analysis, and molecular orbital (MO) analysis were also established. The calculated results indicate that the distance between nanotube and drug from the N8 site is lower than from all other locations sites for all investigated complexes, and adsorption of BMSF-BENZ from the N8 site is more favorable for the Si-CNT nanotube. The adsorption energy, hardness, softness, and fermi energy results reveal that the interaction of BMSF-BENZ with Si-CNT is a promising adsorbent for this drug as Adsorption energy Eads of BMSF-BENZ/Si-CNT complexes are (-13.08, -43.50, -17.90, -31.29, -25.57, -16.56, and -28.05) kcal/mol in the gas phase. As well, the appropriate and spontaneous interaction between the BMSF-BENZ drug and Si-CNT nanoparticle was confirmed by investigating the quantum chemical molecular descriptors and solvation Gibbs free energies of all atoms.
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