Antinörodejeneratif 5-sübstitüe 2,4-tiyazolidindion Türevlerinin Kuantum Kimyasal İncelemesi

Yıl 2021, , 93 - 116, 31.03.2021

Nazmiye Sabancı

https://doi.org/10.18185/erzifbed.856269

Öz

Antihiperglisemik, antikanser, antioksidan ve antinörodejeneratif gibi farklı farmakolojik özellikler gösteren 5-sübstitüe 2,4-tiazolidindion türevleri, elektronik ve geometrik özelliklerini aydınlatmak amacıyla kuantum kimyasal olarak incelenmiştir. Bileşiklerin üç boyutlu yapıları B3LYP fonksiyoneli ile üç farklı temel set (6-31G, 6-31G(d) ve 6-31G(d,p)) kullanılarak optimize edilmiştir. Mulliken yükleri, dipol momentleri, HOMO ve LUMO enerjileri de aynı yöntem ile hesaplanmıştır. Hesaplanan geometrik parametreler, farklı temel setler için deneysel sonuçlar ile karşılaştırılmıştır. Elde edilen kuantum kimyasal hesaplama sonuçlarına göre, teorik bağ uzunlukları ve açıları deneysel verilerle uyum içerisindedir. HOMO ve LUMO enerji değerleri farkı analiz edildiğinde, ele alınan 5-sübstitüe 2,4-tiazolidindion türevleri içerisinde 24 numaralı bileşiğin en reaktif bileşik olduğu belirlenmiştir.

Anahtar Kelimeler

Alzheirmer, antinörodejeneratif, yoğunluk, fonksiyonel teorisi, tiyazolidindion

Quantum Chemical Investigation of a Series of 5-substituted 2,4-thiazolidinedione Derivatives as Antineurodegenarative Agents

Öz

A series of 5-substituted 2,4-thiazolidinedione derivatives which exhibit different pharmacological properties such as anti-hyperglycemic, anticancer, antioxidant and anti-neurodegenerative has been quantum chemically investigated to clarify elucidated electronic and geometrical features. B3LYP functional with three different basis sets including 6-31G, 6-31G(d) and 6-31G(d,p) was made use of to optimize the three-dimensional structures of the compounds. Mulliken charges, dipole moments, energies of the HOMO and LUMO were also calculated with the same methods. The calculated geometrical parameters were compared with the experimental data to analyze the results of the different basis set. According to the quantum chemical calculation results obtained, the theoretical bond lengths and angles show good compatibility with the experimental data. Based on the HOMO and LUMO energy gap analysis, compound 24 was found to be the most reactive one in the 5-substituted 2,4-thiazolidinedione derivatives under study.

Anahtar Kelimeler

Alzheimer’s disease, antineurodegenarative, density functional theory, thiazolidinedione

Kaynakça

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