文章基本信息

标题：Molecular modeling and biological activity analysis of new organic-inorganic hybrid: 2-(3,4-dihydroxyphenyl) ethanaminium nitrate
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作者：Mouna Medimagh ; Mouna Medimagh ; Noureddine Issaoui 等
期刊名称：Journal of King Saud University - Science
印刷版ISSN：1018-3647
出版年度：2021
卷号：33
期号：8
页码：1-13
DOI：10.1016/j.jksus.2021.101616
语种：English
出版社：Elsevier
摘要：Graphical abstractDisplay OmittedAbstractIn 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.
关键词：DFT;HOMO-LUMO;Electronic propriety;RDG;AIM;Non-covalent interactions;Molecular docking