Radiolabelling and In Silico Evaluation of 131I-Pentagamavunone-0 for Therapeutic and Diagnostic Compounds

Cancer is the most common cause of death, with the burden increasing in recent years. Conventional treatments have caused cancer cells’ resistance to drugs. Therefore, it is crucial to develop a radio-labeled theranostic compound such as penta-gamma-vunone (PGV), which significantly suppresses cancer cell growth. In this experiment, the synthesis of [131I]I-PGV-0 compound was done by using the standard Chloramine-T (CT) iodination method with some parameter optimizations, such as the quantity of CT oxidizer and sodium metabisulfite reducing agent, time and temperature of reaction. The radiochemical purity of these compounds was determined using thin layer chromatography (TLC) analysis, and the stability of the radiolabeled compound was also assessed in HBSS medium. Results showed that the highest radiochemical purity (RCP) of [131I]I-PGV-0 (99.83%) was obtained at the CT amount of 25 µg. Stability study revealed that, at the high RCP, this compound was stable for 16 days in cold storage. Molecular docking studies indicated that the radioiodination of PGV-0 enhances binding affinity by interacting with crucial amino acids within the kinase domains of EGFR, HER2, AURKA, and PLK-1.