In Silico Study of the potency of Drynaria rigidula (Sw.) Bedd. (Polypodiaceae) compounds in breast cancer therapy targeting AKT1 protein pathways

Breast cancer is the second most prevalent cancer globally. One of the key pathways involved in breast cancer is the PI3K/Akt mechanism. A natural compound with potential that has not been extensively studied is Drynaria rigidula (Sw.) Bedd., a Polypodiaceous fern native to Indonesia and is commonly used in traditional medicine. This study aims to explore the potential of Drynaria rigidula as an anti-breast cancer agent. The method used in silico analysis by collecting data from several web servers such as SwissADME (https://www.swissadme.ch/) with the parameters Lipinski’s rule of five, Veber, Egan, and Way2Drug for biological activity. The protein used in this study is AKT1 (PDB ID: 6HHF), obtained from the RCSB database. Molecular docking analysis was conducted using PyRx software with visualization performed in Biovia Discovery Studio. The results showed that several compounds, such as 3,4-dihydroxybenzoic acid, fern-9(11) ene, Stigmasterol, dan Campesterol, had RMSD values < 3.0 Å and binding affinities of -9.4, -9.2, -7.6, and -7.6 respectively. These results were compared with the control ligand AZD5363 and doxorubicin, which had a binding affinity from each other are -8.3 and -7.4. Therefore, the docking results indicate that compounds from Drynaria rigidula are predicted to have potential as anti-cancer agents.