IN SILICO STUDY FOR ANTICANCER ACTIVITIES OF CYCLIC DIARYLHEPTANOID FROM GARUGA PINATA (BURSERACEAE)

• Main Author: Cahyaningrum, Nur
• Format: Final Project
• Language: Indonesia
• Subjects: Kimia
• Online Access: https://digilib.itb.ac.id/gdl/view/62610
• Institution: Institut Teknologi Bandung

Indonesia is a rich country in biological resources, including medicinal plants. Garuga pinnata (Burseraceae) is one of the medicinal plants in Indonesia which is reported to have various bioactivity, such as anticancer. Based on research reported by Rohaeni in 2021, Garuga pinnata Indonesia was reported to contain cyclic diarylheptanoid group as the major compound. These compounds were 9'-desmethylgarugamblin I, garuganin I, garuganin III, GP3, GP8, garuganin II, Gf-3, and alnusdiol. In this study, the potential inhibition of eight compounds as anticancer agents has been conducted by in silico method. Molecular docking simulations were performed on these compounds and compared with cyclic diarylheptanoid compounds having similar structures, namely myricanone (diphenyl ether type) and acerogenin B (biphenyl type). Acerogenin B and myricanone have been reported to have ability in inhibiting HL60 cells (acute promyelocyte leukemia) and A549 cells (adenocarcinoma lung cancer) respectively. Cancer-related target proteins in this study were c-Met (acute promyelocyte leukemia cancer) and RARA (adenocarcinoma lung cancer). The program used for molecular docking was Autodock Vina and was followed by re-scoring using the farPPI server. The LigPlot++ and PyMol 2.5.1 programs were used to visualize protein and ligand interactions. The results of this study showed that GP3 was the best potential compound having inhibition against RARA and c-Met, with MM/PBSA values of ?30.45 kcal/mol and 19.66 kcal/mol. This analysis also identified that the GP3 compound had the interaction with three key residues of RARA (Ser232, Ile270, and Val395) and one key residue of c-Met (Tyr1230). Therefore, GP3 compounds can become the candidate for c-Met and RARA inhibitors.