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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 (Basel, Switzerland), 2022-03, Vol.27 (7), p.2193 [Periódico revisado por pares]

Basel: MDPI AG

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Título:
Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide
Autor: Gökce, Halil ; Şen, Fatih ; Sert, Yusuf ; Abdel-Wahab, Bakr F. ; Kariuki, Benson M. ; El-Hiti, Gamal A.
Assuntos: 1H-1,2,3-triazole-4-carbohydrazide ; Azide ; Charge transfer ; Computer applications ; DFT ; drug-likeness ; Hirshfeld surface analysis ; Hydrogen bonds ; Investigations ; Metabolism ; Molecular docking ; Molecular orbitals ; NMR ; Nuclear magnetic resonance ; Optical properties ; Pharmacokinetics ; Software ; Solvents
É parte de: Molecules (Basel, Switzerland), 2022-03, Vol.27 (7), p.2193
Notas: ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
Descrição: 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.
Editor: Basel: MDPI AG
Idioma: Inglês

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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.

Basel: MDPI AG

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