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.

Adenium obesum (Forssk.) Roem。 ＆舒尔特。是一种很有前途的药用植物，属于夹竹桃科。它是多种植物化学物质的丰富来源，如强心苷、黄酮类、萜类、孕烷等，具有抗癌、抗菌、杀螨等不同的药理特性。而以前的报道表明，植物提取物的地上部分具有抗癌活性。 A. obesum ，其化学成分的作用机制尚不清楚。本研究旨在通过使用各种计算机方法评估其九种主要选定化合物与涉及癌症发生和进展的大分子受体的结合相互作用，来阐明该植物抗癌活性的合理机制。分子对接结果显示，化合物Δ ¹⁶ -3-乙酰洋地黄毒甙元（16-anHydro-3-乙酰基洋地黄毒甙元）与大多数目标蛋白的结合能得分最佳。该化合物的分子结合通过氢键和疏水相互作用稳定，并且还具有良好的药物样特性，且没有明显的毒性。