The Licochalcone Compound A: Theoretical Studies Applied with DFT Method and Molecular Docking Simulations

Öz

Alzheimer's disease (AD) is a health problem that is becoming widespread in the medical sector all over the world. Due to the limited treatment of AD, new clinical candidates are sought. Given the multifactorial nature of AD, an approach targeting the number of regulatory proteins that play a role in the development of the disease is an effective approach. For this reason, interest in different treatment methods has naturally increased in recent years. Medicinal plants and their extracts have been used extensively for the healing of many wounds for years, both professionally and in alternative medicine. Among these natural compounds, these compounds have been of particular interest due to their pharmacological properties such as antioxidants and free radical scavengers. In this study, the molecular geometry, molecular electrostatic potential, and nonlinear optical studies of the Licochalcone A molecule were elucidated by using the density functional theory (DFT) method. In addition, charge transfer within the molecule, HOMO-LUMO energy calculations and Mulliken atomic charge distributions were studied and the results were interpreted with visuals. This analysis also provides drug candidate information about the compound with ligand-receptor binding modes through molecular docking studies.

Anahtar Kelimeler

• Licochalcone A
• TD-DFT
• HOMO-LUMO
• Molecular docking

Licochalcone Bileşiği A: DFT Yöntemi ve Moleküler Yerleştirme Simülasyonları ile Uygulanan Teorik Çalışmalar

Öz

Alzheimer hastalığı (AD), tıbbi sektörde tüm dünyada yaygınlaşan bir sağlık sorunudur. AD'nin sınırlı tedavisi nedeniyle yeni klinik aday aranıyor. AD'nin çok faktörlü yapısı göz önüne alındığında, hastalığın gelişiminde rol oynayan düzenleyici proteinlerin sayısını hedefleyen bir yaklaşım etkili bir yaklaşımdır. Bu nedenle farklı tedavi yöntemlerine olan ilgi de son yıllarda doğal olarak artmıştır. Şifalı bitkiler ve özleri, hem profesyonel olsun hem de alternatif tıp ile yıllardır bir çok yaraların iyileştirilmesinde çokça kullanılmıştır. Bu doğal bileşikler arasında antioksidanlar ve serbest radikal süpürücüler gibi farmakolojik özellikleri sebebiyle bu birleşiklerle özel olarak ilgilenilmiştir. Bu çalışmada Licochalcone A molekülünün yoğunluk fonksiyonel teorisi (DFT) metodu kullanılarak optimize edilmiş moleküler geometri, moleküler elektrostatik potansiyel ve doğrusal olmayan optik çalışmalar hakkında molekülün yapısı aydınlatılmıştır. Ayrıca molekül içindeki yük transferi, HOMO-LUMO enerji hesaplamaları ve Mulliken atomik yük dağılımları incelendi ve sonuçlar görsellerle yorumlandı. Bu analiz ayrıca moleküler yerleştirme çalışmaları yoluyla ligand-reseptör bağlanma modlarına sahip bileşik hakkında ilaç adayı bilgisi de sağlar.

Anahtar Kelimeler

• Licochalcone A
• TD-DFT
• HOMO-LUMO
• Moleküler yerleştirme

Kaynakça

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