Open Access
Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide
Halil Gökce
1
,
Fatih Sen
2
,
Yusuf Sert
2, 3
,
Bakr F. Abdel-Wahab
4
,
Benson M. Kariuki
5
,
Gamal A. El-Hiti
6
Publication type: Journal Article
Publication date: 2022-03-28
PubMed ID:
35408592
Organic Chemistry
Drug Discovery
Physical and Theoretical Chemistry
Pharmaceutical Science
Molecular Medicine
Analytical Chemistry
Chemistry (miscellaneous)
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.
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87
Total citations:
87
Citations from 2024:
44
(50.58%)
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Gökce H. et al. Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide // Molecules. 2022. Vol. 27. No. 7. p. 2193.
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Gökce H., Sen F., Sert Y., Abdel-Wahab B. F., Kariuki B. M., El-Hiti G. A. Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide // Molecules. 2022. Vol. 27. No. 7. p. 2193.
Cite this
RIS
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TY - JOUR
DO - 10.3390/molecules27072193
UR - https://doi.org/10.3390/molecules27072193
TI - Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide
T2 - Molecules
AU - Gökce, Halil
AU - Sen, Fatih
AU - Sert, Yusuf
AU - Abdel-Wahab, Bakr F.
AU - Kariuki, Benson M.
AU - El-Hiti, Gamal A.
PY - 2022
DA - 2022/03/28
PB - MDPI
SP - 2193
IS - 7
VL - 27
PMID - 35408592
SN - 1420-3049
ER -
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BibTex (up to 50 authors)
Copy
@article{2022_Gökce,
author = {Halil Gökce and Fatih Sen and Yusuf Sert and Bakr F. Abdel-Wahab and Benson M. Kariuki and Gamal A. El-Hiti},
title = {Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide},
journal = {Molecules},
year = {2022},
volume = {27},
publisher = {MDPI},
month = {mar},
url = {https://doi.org/10.3390/molecules27072193},
number = {7},
pages = {2193},
doi = {10.3390/molecules27072193}
}
Cite this
MLA
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Gökce, Halil, et al. “Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide.” Molecules, vol. 27, no. 7, Mar. 2022, p. 2193. https://doi.org/10.3390/molecules27072193.