Gökce, Halil, Sen, Fatih, Sert, Yusuf, Abdel-Wahab, Bakr F., Kariuki, Benson M. ORCID: https://orcid.org/0000-0002-8658-3897 and El-Hiti, Gamal A. 2022. Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N?-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide. Molecules 27 (7) , 2193. 10.3390/molecules27072193 |
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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
Item Type: | Article |
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Date Type: | Published Online |
Status: | Published |
Schools: | Chemistry |
Additional Information: | This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited |
Publisher: | MDPI |
ISSN: | 1420-3049 |
Funders: | King Saud University, Riyadh, Saudi Arabia. |
Date of First Compliant Deposit: | 4 May 2022 |
Date of Acceptance: | 26 March 2022 |
Last Modified: | 05 May 2023 21:01 |
URI: | https://orca.cardiff.ac.uk/id/eprint/149508 |
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