Molecular docking elucidates the plausible mechanisms underlying the anticancer properties of acetyldigitoxigenin from Adenium obesum
, Gurung AB, Ali MA, Lee J, Al-Hemaid F, Abul Farah M, Al-Anazi KM . 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 D16-3-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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