Exploration of isolated actives from Coleus amboinicus leaves as anticancer agents: in vitro testing, network pharmacology studies, and molecular docking

Cancer is one of the serious health problems and is a major cause of death worldwide. Therefore, the development of anticancer agents is urgently needed. A potential and novel anticancer agent was successfully isolated from Coleus amboinicus (C. amboinicus) leaves (16-hydroxy-7α-acetoxyroyleanone compound). This study aims to explore the cytotoxic activity of the isolated compound against various cancer cells in vitro, network pharmacology studies on pathways in cancer, and molecular docking. Cytotoxicity testing using the tetrazolium microculture technique (MTT test) against MCF-7, A549, HeLa, and Du-145 cancer cell lines and the normal cell line (CV-1). Network pharmacology studies were carried out using bioinformatics with a database focused on three main proteins in the pathway in cancer and molecular docking was carried out computationally. The cytotoxic activity (IC₅₀) of the active compound against MCF-7, A549, HeLa, and Du-145 cells was 4.22, 18.10, 6.31, and 4.67 μg/mL, respectively, while the IC₅₀ value in CV-1 cells was 19.27 μg/mL. The study of the network pharmacology approach to the cancer pathway of each cancer target revealed that the active compounds target the same three main proteins, namely MMP2, PPARG, and BCl2. In addition, the results of molecular docking showed a high binding affinity between the active compounds and the receptors of the target cancer therapy targets. In general, based on the data and analysis carried out, it shows that the bioactive compounds provide promising anticancer activity, especially for breast and prostate cancer drug agents, because the bioactive compounds provide lower IC₅₀ and higher SI value than cisplatin as the standard drug, as indicated by the statistical analysis.