A Heterocyclic Compound Hispidulin: Theoretical Investigation by DFT/TD-DFT Methods and Molecular Docking Studies

Abstract

Flavonoids are polyphenolic plant secondary metabolites with biological properties including Alzheimer's disease (AD) inhibition activities. Numerous studies have been conducted on naturally occurring flavonoids modified to obtain effective drugs for the management of AD. In this study, DFT/B3PW91, TD-DFT/B3LYP methods of target molecule hispidulin 4′,5,7-Trihydroxy-6-Methoxyflavone (THMF) and LANL2DZ (d,p), 6-311G (d,p) basic HOMO-LUMO energy calculations, optimized molecular geometry, molecular electrostatic potential surface (MEPS), non-linear optics (NLO), charge transfer within the molecule and mulliken atomic charges structure were determined and the results were displayed. Moreover the identification of the mechanism of action of the tested compound based on the structure-activity relationship with the molecular docking process is to provide important information to be considered for further research, and thus to design new, more efficient and selective systems.

Keywords

• Hispidulin
• DFT
• TD-DFT
• Molecular Docking

Bir Heterosiklik Bileşik Hispidulin: DFT/TD-DFT Metotları ile Teorik Olarak İncelenmesi ve Moleküler Yerleştirme Çalışmaları

Abstract

Flavonoidler, Alzheimer hastalığı (AD) inhibisyon aktiviteleri de dahil olmak üzere biyolojik özelliklere sahip polifenolik bitki ikincil metabolitleridir. AH yönetimi için etkili ilaçlar elde etmek için modifiye edilmiş doğal olarak oluşan flavonoidler üzerinde çok sayıda araştırma yapılmıştır. Bu çalışmada, hedef molekül hispidulin 4′,5,7-Trihidroksi-6-Metoksiflavon (THMF)’in DFT/B3PW91, TD-DFT/B3LYP yöntemleri ve LANL2DZ (d,p), 6-311G (d,p) temel setleri kullanılarak HOMO-LUMO enerji hesaplamaları, optimize edilmiş moleküler geometri, moleküler elektrostatik potansiyel yüzey (MEPS), doğrusal olmayan optik (NLO), molekül içindeki yük transferi ve mulliken atomik yükleri yapısı belirlendi ve sonuçlar görüntülendi. Ayrıca, moleküler yerleştirme işlemiyle yapı-aktivite ilişkisine dayalı olarak test edilen bileşiğin etki mekanizmasının tanımlanması, daha sonraki araştırmalar için dikkate alınması gereken önemli bilgiler sağlamak ve bu sayede yeni, daha verimli ve seçici sistemleri tasarlamaktır.

Keywords

• Hispidulin
• DFT
• TD-DFT
• Moleküler Yerleştirme

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