Molecular docking elucidates the plausible mechanisms underlying the anticancer properties of acetyldigitoxigenin from Adenium obesum

مقال فى مجلة
Al-Anazi, 5. Arun Bahadur Gurung, Mohammad Ajmal Ali, Joongku Lee, Fahad Al-Hemaid, Mohammad Abul Farah, Khalid Mashay . 2020
نوع عمل المنشور
Research
رابط النشر على الانترنت
وسوم
Molecular docking elucidates the plausible mechanisms underlying the anticancer properties of acetyl
مجلة/صحيفة
Saudi Journal of Biological Sciences
رقم الانشاء
7
رقم المجلد
27
الصفحات
1907-1911
تاريخ المؤتمر
ملخص المنشورات

Adenium obesum (Forssk.) Roem. & Schult. is a promising medicinal plant belonging to the Apocynaceae family. It is a rich source of various phytochemicals such as cardiac glycosides, flavonoids, terpeniods, pregnanes etc. which have different pharmacological properties such as anticancer, antibacterial, acaricidal etc. While previous reports showed the anticancer activity of the aerial parts of the plant extract of A. obesum, the mechanisms of action of its chemical constituents are not known. The present study is aimed at elucidation of plausible mechanisms of anticancer activity of the plant by evaluating the binding interaction of its nine major selected compounds with macromolecular receptors implicated in the initiation and progression of cancer using various in silico approaches. Molecular docking results showed that the compound Δ16-3-Acetyldigitoxigenin (16-anhydro-3-acetylgitoxigenin) scored the best binding energy scores with the majority of the target proteins. The molecular binding of the compound was stabilized through hydrogen bonds as well as hydrophobic interactions, and also possesses favorable drug-like properties without significant toxicities.

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