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

Halil GökçeVocational School of Health Services, Giresun University, 28200 Giresun, TurkeyFatih ŞenSorgun Vocational School, Bozok University, 66700 Yozgat, TurkeyYusuf SertDepartment of Physics, Faculty of Art & Science, Bozok University, 66900 Yozgat, TurkeyBakr F. Abdel-WahabApplied Organic Chemistry Department, National Research Centre, Dokki, Giza 12622, EgyptBenson M. KariukiSchool of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UKGamal A. El‐HitiDepartment of Optometry, College of Applied Medical Sciences, King Saud University, Riyadh 11433, Saudi Arabia

2022en

ABI

Annotatsiya

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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DOI: 10.3390/molecules27072193

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