PREDIKSI POTENSI (Pluchea indica) SEBAGAI BAHAN OBAT ANTIKANKER PAYUDARA MENGGUNAKAN METODE ANALISIS SECARA IN SILICO

Background: Cancer is a disease characterized by uncontrolled growth of abnormal cells. In silico research is important to find out quickly through predictive methods compounds that have potential as anticancer in various types of plants, one of which is P. indica.
Objective: The purpose of this study was to predict the bioavailability profile, affinity, and interactions of secondary metabolite compounds of P. indica using in silico analysis.
Methods: The methods used in this study were PubChem and Dr. Duke's Phytochemical webserver to find out secondary metabolite compounds contained in P.indica, SwissADME webserver obtained bioavailability data, GFN.xTB for energy stability, PDB webserver was used to search for target receptor structure, PyRx, Avogadro, and Discovery Studio software was used to perform docking, and protein.plus webserver was used for visualization of test compounds.
Results and Conclusions: Of the 122 secondary metabolite compounds of P. indica, 47 compounds were found to have good bioreliability. There are 20 compounds that have an inhibition constant bond lower than 3PP0. There are 14 compounds that have hydrogen bonds with 3PP0. P. indica has potential as a HER-2 receptor because it has less energy and pKi compared to 3PP0, P. indica also has the same amino acid residual bonds as 3PP0 in hydrogen bonds, namely Gln39 and Asn72.