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Molecular modeling and biological activity analysis of new organic-inorganic hybrid: 2-(3,4-dihydroxyphenyl) ethanaminium nitrate
Journal of King Saud University-Science ( IF 3.8 ) Pub Date : 2021-09-24 , DOI: 10.1016/j.jksus.2021.101616
Mouna Medimagh 1 , Noureddine Issaoui 1 , Sofian Gatfaoui 2 , Omar Al-Dossary 3 , Aleksandr S. Kazachenko 4, 5 , Houda Marouani 2 , Marek.J. Wojcik 6
Affiliation  

In this paper, experimental and theoretical results of 2-(3, 4-dihydroxyphenyl) ethanaminium nitrate (2DOPN) have been investigated. From DFT calculations, molecular geometry and optimized parameters of 2-(3, 4-dihydroxyphenyl) ethanaminium nitrate have been obtained at B3LYP/ 6–311 ++ G(d, p) level of theory and compared with the available X-ray data. The non covalent interactions of the crystal structure were investigated by QTAIM analysis, ELF, LOL and Hirsfeld surfaces. In addition to study the weak interaction, a visualized approach known as RDG has been carried out. Mulliken atomic charge has been used to describe the process of electronegativity equalization and charge transfer in chemical reactions. NBO analysis was also performed to find the charge transfer within the molecule and their stabilization energy. Electronic proprieties such as MEP, ESP and the frontier molecular orbital analysis HOMO-LUMO of molecule were studied. The dipole moment (µ) and the first hyperpolarisability (β0) have been calculated and found that our compound is a potential NLO material. Thermal behavior (TGA and DTA) of C8H12NO2 (NO3) have also been undertaken and reported. The biological activity of 2DOPN through ligand and proteins interactions has been confirmed theoretically for the treatment of Parkinson disease with respect to chosen proteins. The activities of our molecule with divers proteins were studied in accordance with literature survey and the results were presented here.



中文翻译:

新型有机-无机杂化物:2-(3,4-二羟基苯基) 硝酸乙胺的分子建模和生物活性分析

在本文中,研究了 2-(3, 4-二羟基苯基) 硝酸铵 (2DOPN) 的实验和理论结果。通过 DFT 计算,在 B3LYP/ 6-311 ++ G(d, p) 理论水平下获得了 2-(3, 4-二羟基苯基) 硝酸铵的分子几何结构和优化参数,并与可用的 X 射线数据进行了比较. 通过QTAIM分析、ELF、LOL和Hirsfeld表面研究了晶体结构的非共价相互作用。除了研究弱相互作用外,还进行了一种称为 RDG 的可视化方法。马利肯原子电荷已被用来描述化学反应中电负性均衡和电荷转移的过程。还进行了 NBO 分析以发现分子内的电荷转移及其稳定能。研究了MEP、ESP等电子特性和分子的前沿分子轨道分析HOMO-LUMO。偶极矩 (μ) 和第一超极化率 (β0 ) 已被计算并发现我们的化合物是一种潜在的 NLO 材料。C 8 H 12 NO 2 (NO 3 ) 的热行为(TGA 和 DTA)也已进行并报道。2DOPN 通过配体和蛋白质相互作用的生物学活性已在理论上证实,可用于治疗帕金森病(就所选蛋白质而言)。根据文献调查研究了我们的分子与不同蛋白质的活性,结果在此处提供。

更新日期:2021-10-06
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