Molecular docking elucidates the plausible mechanisms underlying the anticancer properties of acetyldigitoxigenin from Adenium obesum
Al-Anazi, 5. Arun Bahadur Gurung, Mohammad Ajmal Ali, Joongku Lee, Fahad Al-Hemaid, Mohammad Abul Farah, Khalid Mashay . 2020
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.
Two half-sandwich (η6-p-cymene) ruthenium compounds, Ru-CH₃L and Ru-HL, have been prepared via metal–ligand coordination with ligands CH₃L…
Bacterial diseases pose a significant threat to the entire aquaculture system, both in cold and warm-water environments. The Himalayan region has been widely utilised for trout farming.
Background
Lactic acid bacteria (LAB), particularly Lactiplantibacillus plantarum and Pediococcus acidilactici, are well-characterized probiotics, known…