| Yazarlar |
Kenan Gören
|
Dr. Öğr. Üyesi Efdal ÇİMEN
Türkiye |
|
Veysel Tahiroğlu
Şırnak Üniversitesi, Türkiye |
Doç. Dr. Ümit YILDIKO
Kafkas Üniversitesi, Türkiye |
| Özet |
| Theoretically ideal molecular structure of (E)-5-((Z)-4-methylbenzylidene)-2-(((E)-4-methylbenzylidene)hydrazineylidene)-3-phenylthiazolidin-4-one (1) Gaussian 09 software program was researched using. The theoretically ideal chemical structure of molecule (1) has been examined. The 6-311G basis of DFT(B3LYP) approaches and the 6-311G basis of DFT(B3PW91) approaches were used to perform quantum chemical calculations. To find out how the molecule transfers charge, LUMO and HOMO analyses were done. The stability of the molecule was investigated as a function of charge dispersion and hyperconjugative interaction using NBO analysis. MEP was reported to be performed using a DFT technique. Molecular docking studies were performed using enzyme codes PDB: 5FGK and PDB: 5HBE to determine the binding affinity and possible fundamental interaction betwith the inhibitors and the target enzyme. Finally, in our study, ADME analysis of Molecule (1) was performed and many parameters were examined using virtual screening methods on small molecules, Molecular characteristics, cell permeability, HIA drug solubility S, medicament paralely point and polar surface area PSA are among them. |
| Anahtar Kelimeler |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | Ulusal alan endekslerinde (TR Dizin, ULAKBİM) yayımlanan tam makale |
| Dergi Adı | Bitlis Eren Üniversitesi Fen Bilimleri Dergisi |
| Dergi ISSN | 2147-3129 |
| Dergi Tarandığı Indeksler | TR DİZİN |
| Makale Dili | Türkçe |
| Basım Tarihi | 09-2024 |
| Cilt No | 13 |
| Doi Numarası | 10.17798/bitlisfen.1471235 |
| Makale Linki | https://doi.org/10.17798/bitlisfen.1471235 |
| Atıf Sayıları |
