Molecular modeling and biological activity analysis of new organic-inorganic hybrid: 2-(3,4-dihydroxyphenyl) ethanaminium nitrate

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...

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Autores principales:	Mouna Medimagh, Noureddine Issaoui, Sofian Gatfaoui, Omar Al-Dossary, Aleksandr S. Kazachenko, Houda Marouani, Marek.J. Wojcik
Formato:	article
Lenguaje:	EN
Publicado:	Elsevier 2021
Materias:	DFT HOMO-LUMO Electronic propriety RDG AIM Non-covalent interactions Science (General) Q1-390
Acceso en línea:	https://doaj.org/article/bf5ac3cc3cee4617945338ca22a44cd9
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spelling	oai:doaj.org-article:bf5ac3cc3cee4617945338ca22a44cd92021-11-18T04:44:08ZMolecular modeling and biological activity analysis of new organic-inorganic hybrid: 2-(3,4-dihydroxyphenyl) ethanaminium nitrate1018-364710.1016/j.jksus.2021.101616https://doaj.org/article/bf5ac3cc3cee4617945338ca22a44cd92021-12-01T00:00:00Zhttp://www.sciencedirect.com/science/article/pii/S1018364721002780https://doaj.org/toc/1018-3647In 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.Mouna MedimaghNoureddine IssaouiSofian GatfaouiOmar Al-DossaryAleksandr S. KazachenkoHouda MarouaniMarek.J. WojcikElsevierarticleDFTHOMO-LUMOElectronic proprietyRDGAIMNon-covalent interactionsScience (General)Q1-390ENJournal of King Saud University: Science, Vol 33, Iss 8, Pp 101616- (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	DFT HOMO-LUMO Electronic propriety RDG AIM Non-covalent interactions Science (General) Q1-390
spellingShingle	DFT HOMO-LUMO Electronic propriety RDG AIM Non-covalent interactions Science (General) Q1-390 Mouna Medimagh Noureddine Issaoui Sofian Gatfaoui Omar Al-Dossary Aleksandr S. Kazachenko Houda Marouani Marek.J. Wojcik Molecular modeling and biological activity analysis of new organic-inorganic hybrid: 2-(3,4-dihydroxyphenyl) ethanaminium nitrate
description	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.
format	article
author	Mouna Medimagh Noureddine Issaoui Sofian Gatfaoui Omar Al-Dossary Aleksandr S. Kazachenko Houda Marouani Marek.J. Wojcik
author_facet	Mouna Medimagh Noureddine Issaoui Sofian Gatfaoui Omar Al-Dossary Aleksandr S. Kazachenko Houda Marouani Marek.J. Wojcik
author_sort	Mouna Medimagh
title	Molecular modeling and biological activity analysis of new organic-inorganic hybrid: 2-(3,4-dihydroxyphenyl) ethanaminium nitrate
title_short	Molecular modeling and biological activity analysis of new organic-inorganic hybrid: 2-(3,4-dihydroxyphenyl) ethanaminium nitrate
title_full	Molecular modeling and biological activity analysis of new organic-inorganic hybrid: 2-(3,4-dihydroxyphenyl) ethanaminium nitrate
title_fullStr	Molecular modeling and biological activity analysis of new organic-inorganic hybrid: 2-(3,4-dihydroxyphenyl) ethanaminium nitrate
title_full_unstemmed	Molecular modeling and biological activity analysis of new organic-inorganic hybrid: 2-(3,4-dihydroxyphenyl) ethanaminium nitrate
title_sort	molecular modeling and biological activity analysis of new organic-inorganic hybrid: 2-(3,4-dihydroxyphenyl) ethanaminium nitrate
publisher	Elsevier
publishDate	2021
url	https://doaj.org/article/bf5ac3cc3cee4617945338ca22a44cd9
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Molecular modeling and biological activity analysis of new organic-inorganic hybrid: 2-(3,4-dihydroxyphenyl) ethanaminium nitrate

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