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

Year 2022, Volume: 12 Issue: 4, 2340 - 2351, 01.12.2022

Kenan Altun , Ümit Yıldıko , Aslıhan Aycan Tanrıverdi , Ahmet Turan Tekeş , Ahmet Çağrı Ata , Barış Kartal , İsmail Çakmak

https://doi.org/10.21597/jist.1145142

Cited By: 1

Abstract

Bu çalışmada ftalonitril bileşiği ve kuantum kimyasalı olarak 4-(5-metil-[1,2,4]triazolo[1,5-a]pirimidin-7-iloksi)ftalonitril (MTPPN olarak kodlanmıştır) seçilmiştir ve in-siliko çalışmalar yapılmıştır. İlk başta zamana bağlı yoğunluk fonksiyonel teorisi (TD-DFT) yönteminin temel seti kullanılmış ve molekülün sınır yörünge enerjileri ve bant aralığı hesaplamaları yapılmıştır. Elektron yoğunluğu ve bağ kritik nokta hakkında bilgi edinmek için moleküllerdeki atomların analizi (AIM) teorik hesaplamaları sunulmaktadır. Ayrıca bileşiğin ilaç potansiyeli için absorpsiyon, dağılım, metabolizma ve atılım (ADME) analizleri yapıldı. MTPPN bileşiğinin bazı enzimler üzerindeki etkisi incelenmiştir. Yerleştirme puanı sırasıyla AChE, BChE, a-GLY proteinleri -7.864, -6.848 ve -5.511 kcal/mol için elde edilmiştir. MTPPN, bir ilaç adayı olarak in-siliko bir çalışmada iyi bir inhibitör performans göstermiştir.

Keywords

Ftalonitril, moleküler doking, ADME, TD-DFT, AIM

Structural and Spectral Properties of 4-(5-methyl-[1, 2, 4] triazolo [1, 5-a] pyrimidine-7-yloxy) phthalonitrile: Analysis by TD-DFT Method, ADME Analysis, and Molecular Docking Simulations

Abstract

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.

Keywords

Phthalonitrile, ADME, TD-DFT, AIM, molecular docking

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