Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide

The title compound was synthesized and structurally characterized. Theoretical IR, NMR (with the GIAO technique), UV, and nonlinear optical properties (NLO) in four different solvents were calculated for the compound. The calculated HOMO–LUMO energies using time-dependent (TD) DFT revealed that char...

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Autores principales: Gökce, Halil, Şen, Fatih, Sert, Yusuf, Abdel-Wahab, Bakr F., Kariuki, Benson M., El-Hiti, Gamal A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9000758/
https://www.ncbi.nlm.nih.gov/pubmed/35408592
http://dx.doi.org/10.3390/molecules27072193
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author Gökce, Halil
Şen, Fatih
Sert, Yusuf
Abdel-Wahab, Bakr F.
Kariuki, Benson M.
El-Hiti, Gamal A.
author_facet Gökce, Halil
Şen, Fatih
Sert, Yusuf
Abdel-Wahab, Bakr F.
Kariuki, Benson M.
El-Hiti, Gamal A.
author_sort Gökce, Halil
collection PubMed
description The title compound was synthesized and structurally characterized. Theoretical IR, NMR (with the GIAO technique), UV, and nonlinear optical properties (NLO) in four different solvents were calculated for the compound. The calculated HOMO–LUMO energies using time-dependent (TD) DFT revealed that charge transfer occurs within the molecule, and probable transitions in the four solvents were identified. The in silico absorption, distribution, metabolism, and excretion (ADME) analysis was performed in order to determine some physicochemical, lipophilicity, water solubility, pharmacokinetics, drug-likeness, and medicinal properties of the molecule. Finally, molecular docking calculation was performed, and the results were evaluated in detail.
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spelling pubmed-90007582022-04-12 Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide Gökce, Halil Şen, Fatih Sert, Yusuf Abdel-Wahab, Bakr F. Kariuki, Benson M. El-Hiti, Gamal A. Molecules Article The title compound was synthesized and structurally characterized. Theoretical IR, NMR (with the GIAO technique), UV, and nonlinear optical properties (NLO) in four different solvents were calculated for the compound. The calculated HOMO–LUMO energies using time-dependent (TD) DFT revealed that charge transfer occurs within the molecule, and probable transitions in the four solvents were identified. The in silico absorption, distribution, metabolism, and excretion (ADME) analysis was performed in order to determine some physicochemical, lipophilicity, water solubility, pharmacokinetics, drug-likeness, and medicinal properties of the molecule. Finally, molecular docking calculation was performed, and the results were evaluated in detail. MDPI 2022-03-28 /pmc/articles/PMC9000758/ /pubmed/35408592 http://dx.doi.org/10.3390/molecules27072193 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Gökce, Halil
Şen, Fatih
Sert, Yusuf
Abdel-Wahab, Bakr F.
Kariuki, Benson M.
El-Hiti, Gamal A.
Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide
title Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide
title_full Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide
title_fullStr Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide
title_full_unstemmed Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide
title_short Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide
title_sort quantum computational investigation of (e)-1-(4-methoxyphenyl)-5-methyl-n′-(3-phenoxybenzylidene)-1h-1,2,3-triazole-4-carbohydrazide
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9000758/
https://www.ncbi.nlm.nih.gov/pubmed/35408592
http://dx.doi.org/10.3390/molecules27072193
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