Phytochemicals in ethyl acetate fraction of Selaginella doederleinii Hieron extract as anti-breast cancer agents: Bioinformatics approach

Breast cancer ranked first for the most commonly diagnosed cancer worldwide. Inhibiting the mTOR/c-Myc pathway using natural compounds has become an attractive strategy to combat breast cancer. Selaginella doederleinii Hieron, a plant that has long been used to treat various diseases traditionally, offers the opportunity to explore its specific anti-breast cancer potency. This study aimed to identify the phytochemicals in the ethyl acetate fraction of Selaginella doederleinii Hieron extract, to predict their potential as oral medicine, and to analyze their chemical interactions as mTOR/c-Myc inhibitors using molecular docking. The result revealed that the fraction contained 12 phytochemicals, classified into several groups. Three compounds were predicted to possess good oral bioavailability, namely 2-trans,6-trans-Farnesal, Affinisine, and Valeroidine. Meanwhile, Frutinone A, 5-hydroxy-ferulic acid methyl ester, Affinisine, and Valeroidine fulfill all requirements of drug-likeness rules. Syringic acid and 5-hydroxy-ferulic acid methyl ester have good pharmacokinetic properties. Molecular docking analysis showed that Frutinone A had the smallest binding affinity score. Additionally, the six compounds mentioned previously bound several amino acid residues in the Rapamycin-binding site and 10074-G5-binding site, respectively. The similar interactions patterns indicated that the compounds were predicted to inhibit mTOR/c-Myc. The binding affinity values of the compounds are still comparable for inhibitory effects.