Hidrazin Türevi Bir Schiff Baz Bileşiğinin DFT ve in Silico ADME/T Hesaplamaları

Yıl 2025, Cilt: 15 Sayı: 3, 1264 - 1280, 15.09.2025

Gonca Özdemir Tarı

https://doi.org/10.31466/kfbd.1692215

Öz

Bu çalışma, daha önce X-ışını kristalografisi ile yapısı belirlenen hidrazin türevi bir Schiff baz bileşiğinin elektronik ve yapısal özelliklerinin Yoğunluk Fonksiyonel Teorisi (DFT) ile B3LYP/B3PW91 yöntemleri ve 6-31G++(d,p) temel baz seti ile incelenmesini içermektedir. Gaussian 03 programı kullanılarak gerçekleştirilen bu çalışmada, bileşiğin optimize geometrisi, öncü moleküler orbital enerjileri, moleküler elektrostatik potansiyel haritası, atomik yük dağılımları ve Fukui fonksiyonları belirlenmiştir. Çizgisel olmayan optik özelliklerin elde edilen yüksek β değeri bileşiğin etkili bir optik malzeme adayı olduğunu kanıtlar niteliktedir. Molekülün farmakokinetik ve toksisite özelliğe sahip olup olmadığını değerlendirmek amacıyla in silico ADME/T analizleri gerçekleştirilmiştir. Sonuç olarak, teorik çalışmaların sonuçları ile deneysel sonuçlar oldukça uyumlu olup bileşiğin elektronik yapısı ve reaktivitesi hakkında önemli bilgiler sunmaktadır.

Anahtar Kelimeler

Schiff Bazı , DFT Hesaplamaları , ADME/T Tahmini , Kimyasal Reaktivite

DFT and in silico ADME/T Calculations of a Hydrazine Derivative Schiff Base Compound

Öz

This study includes the investigation of the electronic and structural properties of a hydrazine-derived Schiff base compound, whose structure was previously determined by X-ray crystallography, using Density Functional Theory (DFT) with the B3LYP/B3PW91 methods and 6-31G++(d,p) basis set. The optimized geometry of the compound, frontier molecular orbital energies, molecular electrostatic potential (MEP) map, atomic charge distributions, and Fukui functions were determined using the Gaussian 03 software. The high β value obtained for nonlinear optical (NLO) properties demonstrates that the compound is a promising candidate for optical materials. In silico ADME/T analyses were performed to evaluate the pharmacokinetic and toxicity properties of the molecule. In conclusion, the results of the theoretical studies are in good agreement with the experimental data and provide valuable insights into the electronic structure and reactivity of the compound.

Anahtar Kelimeler

Schiff Base , DFT Calculations , ADME/T Prediction , Chemical Reactivity

Kaynakça

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