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


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Gökce H., Şen F. , Sert Y., Abdel-Wahab B. F. , Kariuki B. M. , El-Hiti G. A.

Molecules, vol.27, no.7, pp.1-22, 2022 (Journal Indexed in SCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 27 Issue: 7
  • Publication Date: 2022
  • Doi Number: 10.3390/molecules27072193
  • Title of Journal : Molecules
  • Page Numbers: pp.1-22
  • Keywords: DFT, Hirshfeld surface analysis, 1H-1, 2, 3-triazole-4-carbohydrazide, molecular docking, drug-likeness, X-RAY-STRUCTURE, CRYSTAL-STRUCTURE, MOLECULAR-PROPERTIES, VIBRATIONAL-SPECTRA, DFT CALCULATIONS, DRUG DISCOVERY, FT-IR, 1,2,3-TRIAZOLE, HARDNESS, ELECTRONEGATIVITY

Abstract

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.