| Yazarlar |
Kenan Gören
|
|
Mehmet Bağlan
|
Doç. Dr. Ümit YILDIKO
Kafkas Üniversitesi, Türkiye |
| Özet |
| In this study, we performed HOMO-LUMO energy calculations, molecular electrostatic potential surface (MEPS), optimized molecular geometry using B3LYP, B3PW91 methods and 6-311G(d,p) basis set of the target molecule (E)-methyl 3-(1-(4-methoxybenzyl)-2,3-dioxoindolin-5-yl) acrylate (MMDA) that is an isatin derivative, nonlinear optics (NLO), NBO analysis to investigate the stability of the molecule as a function of both hyper-conjugative interactions, charge transfer within the molecule and charge delocalization, and Mulliken atomic charge structure were examined using the Gaussian 09 software, and the results were displayed. In this study, ADME analysis was performed to analyze the problem of our molecule finding application in the field, focusing on producing effective and harmless pharmacological drugs. Finally, molecular docking analysis of the examined compound on melanoma cancer were performed with two different enzymes (PDB:3OG7) and (PDB:5EG3), and docking scores and receptor models were given. |
| Anahtar Kelimeler |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | Ulusal alan endekslerinde (TR Dizin, ULAKBİM) yayımlanan tam makale |
| Dergi Adı | Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi |
| Dergi ISSN | 2536-4618 |
| Dergi Tarandığı Indeksler | TR DİZİN |
| Makale Dili | Türkçe |
| Basım Tarihi | 09-2024 |
| Cilt No | 14 |
| Doi Numarası | 10.21597/jist.1467666 |
| Makale Linki | https://doi.org/10.21597/jist.1467666 |
| Atıf Sayıları |
