DFT Computations and Molecular Docking Studies of 3-(6-(3-aminophenyl)thiazolo[1,2,4]triazol-2-yl)-2H-chromen-2-one(ATTC) Molecule
Yazarlar (3)
Mehmet Bağlan
Kafkas Üniversitesi, Türkiye
Gören Kenan
Türkiye
Doç. Dr. Ümit YILDIKO
Kafkas Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(Ulusal alan endekslerinde (TR Dizin, ULAKBİM) yayınlanan tam makale)
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| Dergi Adı | Hittite Journal of Science and Engineering | ||
| Dergi ISSN | 2149-2123 | ||
| Dergi Tarandığı Indeksler | TR DİZİN | ||
| Makale Dili | İngilizce | Basım Tarihi | 03-2023 |
| Cilt / Sayı / Sayfa | 10 / 1 / 11–19 | DOI | 10.17350/HJSE19030000286 |
| Makale Linki | http://dx.doi.org/10.17350/hjse19030000286 | ||
| Özet |
| In this study, theoretic analyses were executed on the optimized geometric structure of 3-(6-(3-aminophenyl)thiazolo[3,2-b][1.2.4]triazol-2-yl)-2H-chromen-2-one (ATTC). The level of theory B3LYP/DGDZVP and B3LYP/6-311G(d,p) were used for these theo- retical studies. To determine the stability and molecular reactiveness of the molecule, the energy range, the HOMO-LUMO energies, softhood (s), hardhood (η), electronic negativ- ity (χ), and chemical potential (μ) characteristics were employed. The second array decay energy E(2) values of the molecule, which indicate the ATTC molecule’s bioactivite, were determined with the native bond orbital (NBO) analysis. The ATTC molecule’s reactive behavior is further studied using simulated molecular electrostatic potential (MEP) sur- face’s calculations. The overall electron intensity and mulliken atomic charge distribu- tion found by MEP area research gave proof that the molecule's reactive area existed. The ATTC molecule will continue to be a crucial therapeutic agent for Alzheimer disease’s treatment Alzheimer disease thanks to a molecular docking study. The highest binding affinity was observed as a docking score of -10,681 kcal/mol. |
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