Makale detayı · 2022
4-(5-metil-[1, 2, 4] triazolo [1, 5-a] pirimidin-7-iloksi) ftalonitrilin Yapısal ve Spektral Özellikleri: TD DFT Yöntemi ile Analizi, ADME analizi ve Moleküler Doking Simülasyonları
Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi
- Yıl
- 2022
- ISSN
2146-0574- Tür
- article
Veri kaynağı ayrımı
- YÖKSİS YÖKSİS makale kaydı
- OpenAlex OpenAlex zenginleştirmesi (özet, atıf, konular)
Özet
İngilizce (OpenAlex)
In this study, 4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-7-yloxy) phthalonitrile (coded as MTPPN) was chosen as the phthalonitrile compound and the quantum chemical and in-silico studies have been done. First, the basis set of the time dependent density functional theory (TD-DFT) method was used and the boundary orbital energies and band gap calculations of the molecule were performed. Analysis of atoms in molecules (AIM) theoretical calculations is presented to learn about electron density and bond critical point. In addition, absorption, distribution, metabolism, and excretion analyzes (ADME) were performed for the drug potential of the compound. On some enzymes effect of MTPPN compound was examined. The docking score was obtained for AChE, BChE, α-GLY proteins -7.864, -6.848, and -5.511 kcal/mol, respectively. MTPPN gave a good inhibitory performance in an in-silico study as a drug candidate.
Konular
- Synthesis and biological activity
- Synthesis and Characterization of Heterocyclic Compounds
- Synthesis and Biological Evaluation
Birincil konu Synthesis and biological activity