In Silico Study of Compounds from Nanoherbal Jopan (Clibadium surinamense L.) Leaves as Inhibitors AKT1 Interaction

Breast cancer is the most prevalent cause of cancer-related deaths worldwide, and mortality rates are on the increase. This study aims to evaluate the potential of bioactive compounds from Clibadium surinamense L. leaves as inhibitors of AKT1 protein interactions, which play a crucial role in tumor growth mechanisms. Leaves of Clibadium surinamense L., obtained from Padangsidimpuan, North Sumatra, were extracted using methanol at a ratio of 1:20 for 48 h. The resulting extract was analyzed using Gas Chromatography-Mass Spectrometry (GC-MS) to identify the bioactive compounds. Drug likeness was then assessed according to Lipinski’s rules, and molecular docking analysis was performed using Autodock Vina. GC-MS results identified 11 bioactive compounds, including 2-Cyclopenten-1-one and Hexadecanoic acid, methyl ester. Of the 8 compounds evaluated, 6 met the criteria for drug candidates. Molecular docking analysis revealed significant interactions between the bioactive compounds and the AKT1 protein. These findings suggest that bioactive compounds from Clibadium surinamense L. have potential as AKT1 interaction inhibitors, which could enhance cancer treatment mechanisms. This research paves the way for further studies on the therapeutic applications of these compounds in breast cancer treatment. HIGHLIGHTS Bioactive compounds were identified from Clibadium surinamense leaf extract using the Gas Chromatography-Mass Spectrometry (GC-MS) technique. Molecular docking analysis showed significant interactions between bioactive compounds and AKT1 protein. Bioactive compounds from Clibadium surinamense have the potential to function as AKT1 interaction inhibitors to increase the effectiveness of breast cancer treatment. These findings pave the way for further studies regarding the therapeutic applications of these compounds in cancer treatment. GRAPHICAL ABSTRACT