THBF Bileşiğinin Insiliko Moleküler Yerleştirme Çalışmaları: TD-DFT Simülasyonları ve İlaç Tasarımı

Year 2021, , 2955 - 2966, 15.12.2021

Ahmet Turan Tekeş , Ahmet Çağrı Ata , Aslıhan Aycan Tanrıverdi , İsmail Çakmak

https://doi.org/10.21597/jist.953803

Cited By: 5

Abstract

Bu çalışmada, 4 - ((2R, 3S) -2, 3, 4-trihidroksibutoksi) ftalonitrilin geometrik yapılarının B3LYP / 6-311G (d, p) ve elektronik özelliklerine dayalı detaylı bir TD-DFT çalışması sunuyoruz. Çalışma, enerji boşluğu (Δ), İyonlaşma potansiyeli (I), Elektron Afinitesi (A), Global Sertlik (η), Kimyasal Potansiyel (μ), Global Elektrofilik (ω), Elektronejisite (ε) hesaplamak için HOMO-LUMO analizine genişletildi. Hesaplanan HOMO ve LUMO enerjisi, molekül içinde meydana gelen yük transferlerini ortaya çıkarır. Sonuçlar grafikler, tablolar ve şekiller ile gösterildi. Bileşiğin doğrusal olmayan özellikleri belirlendi. Ligand-protein etkileşimlerinin tam bağlanma bölgesini ve bağlanma mekanizmasını araştırmak için moleküler yerleştirme sağlandı.

Keywords

Ftalonitril, TD-DFT, HOMO-LUMO, moleküler yerleştirme, ilaç tasarımı

Insilico Molecular Docking Studies of THBF Compound: TD-DFT Simulations and Drug Design

Abstract

In this study, we present a detailed TD-DFT study based on the B3LYP / 6-311G (d, p) and electronic properties of geometric structures of 4 - ((2R, 3S) -2, 3, 4-trihydroxybutoxy) phthalonitrile. The study was expanded to HOMO-LUMO analysis to calculate energy gap (Δ), Ionization potential (I), Electron Affinity (A), Global Hardness (η), Chemical Potential (μ), Global Electrophilicity (ω), Electronegicity (ε). Calculated HOMO and LUMO energy reveal charge transfers that occur within the molecule. The results were shown with graphs, tables, and figures. Nonlinear properties of the compound have been determined. Molecular docking was achieved to probe the complete binding site and binding mechanism of the ligand-protein interactions.

Keywords

Phthalonitrile, TD-DFT, HOMO-LUMO, molecular docking, drug design

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