IDENTIFICATION OF SIRTUIN-ACTIVATING BIOACTIVE FROM TARAXACUM OFFICINALE THROUGH VIRTUAL DISCOVERIES FOR ANTI-AGING AND STRESS RESISTANCE APPLICATIONS

Öz

Objective: This study aims to investigate the interactions between sirtuins, a class of NAD+-dependent deacetylases, and bioactive ligands derived from Taraxacum officinale, focusing on their potential to modulate pathways associated with aging and stress resistance. Material and Method: A comprehensive dataset of ligands was compiled from Dr. Duke's Phytochemical and Ethnobotanical Databases, and assessed for ADMETox (absorption, distribution, metabolism, excretion, and toxicity) properties using SwissADME. For virtual screening, AutoDock Vina was employed to perform molecular docking between the active sites of Sirt1-7 enzymes and a library of 51 bioactive compounds from Taraxacum officinale. Finally, BIOVIA Discovery Studio 2024 was utilized for the visualization of protein-ligand interactions. Result and Discussion: The observed protein-ligand interactions highlight the potential of Taraxacum officinale bioactive compounds to modulate sirtuins, which may lead to beneficial effects on metabolic health and cellular resilience. In particular, the compounds such as taraxerol, taraxasterol, and beta-amyrin, appear in top 10 highest having strong interaction to sirtuin protein (Sirt1-7), underscore the significance of Taraxacum officinale bioactive in therapeutic strategies aimed at targeting aging and stress-related conditions. This study serves as a valuable foundation for discovering novel therapeutic agents that target sirtuins to promote healthy aging and enhance stress resilience.

Anahtar Kelimeler

• Anti-aging
• sirtuin
• stress resistance
• Taraxacum officinale
• virtual screening

TARAXACUM OFFICINALE'DEN SİRTUİN AKTİVE EDEN BİYOAKTİFİN ANTİ-YAŞLANMA VE STRES DİRENCİ UYGULAMALARI İÇİN SANAL KEŞİFLER YOLUYLA TANIMLANMASI

Öz

Amaç: Bu çalışma, NAD+-bağımlı deasetilazlar sınıfı olan sirtuinler ile Taraxacum officinale'den türetilen biyolojik aktif liganlar arasındaki etkileşimleri incelemeyi amaçlamaktadır. Çalışma, bu etkileşimlerin yaşlanma ve stres direnci ile ilişkili yolları modüle etme potansiyeline odaklanmaktadır. Gereç ve Yöntem: Dr. Duke'un Fitokimyasal ve Etnobotanik Veritabanlarından bir ligan veri seti derlenmiş ve SwissADME kullanılarak ADMETox (emilim, dağılım, metabolizma, atılım ve toksisite) özellikleri açısından değerlendirilmiştir. Sanal tarama için, Sirt1-7 enzimlerinin aktif bölgeleri ile Taraxacum officinale'den elde edilen 51 biyolojik aktif bileşen kütüphanesi arasında moleküler yerleştirme yapmak üzere AutoDock Vina kullanılmıştır. Son olarak, protein-ligan etkileşimlerinin görselleştirilmesi için BIOVIA Discovery Studio 2024 kullanılmıştır. Sonuç ve Tartışma: Gözlemlenen protein-ligand etkileşimleri, Taraxacum officinale biyoaktif bileşiklerinin sirtuinleri düzenleme potansiyelini vurgular ve bu da metabolik sağlık ve hücresel dayanıklılık üzerinde faydalı etkilere yol açabilir. Özellikle, taraxerol, taraxasterol ve beta-amirin gibi bileşikler, sirtuin proteini (Sirt1-7) ile güçlü etkileşime sahip en yüksek 10'da yer alır ve yaşlanma ve stresle ilişkili durumları hedeflemeyi amaçlayan terapötik stratejilerde Taraxacum officinale biyoaktifinin önemini vurgular. Bu çalışma, sağlıklı yaşlanmayı desteklemek ve stres dayanıklılığını artırmak için sirtuinleri hedefleyen yeni terapötik ajanları keşfetmek için değerli bir temel görevi görür.

Anahtar Kelimeler

• Anti-aging
• sanal tarama
• sirtuin
• stres direnci
• Taraxacum officinale

Kaynakça

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