Analyzing Galangins Role in Colorectal Cancer through Bioinformatics and Molecular Docking Wening Etikawati Pramana (a), Nur Amalia Choironi (b), Sarmoko (c), M. Salman Fareza (a*)
a) Department of Pharmacy, Universitas Jenderal Soedirman, Indonesia
b) Department of Pharmacy, Institut Teknologi Sumatera, South Lampung, Indonesia
Abstract
Background: Colorectal cancer treatment such as limited drug solubility, drug resistance, and non-specific drug targeting. Therefore, there is a need to explore potential compounds with anticancer properties. Galangin has demonstrated its anticancer effects in colorectal cancer cell lines HCT 15 and HT 29 through an in vitro testing.
Purpose: This study aims to identify molecular targets, energy, and bonding types of galangin to protein target in colorectal cancer.
Methods: Target genes were searched using NCBI, STITCH, STRING, Pubchem and PDB. Direct target and indirect target proteins form the databased were compared with genes associated with colorectal cancer. Using Cytoscape, we identified the top 10 hub genes for molecular docking. Molecular docking validation was performed using PyMOL to determine the root mean square deviation (RMSD), and Autodock Vina was used to calculate bond energy. The results were visualized with Biovia.
Results: The potential targets of galangin in colorectal cancer include AKT1,
VEGFA, FN1, CYP1A1, MMP2, CYP1A2, SRC, STAT3, TGFB1, and HGF. Among these, AKT1 and SRC are potential proteins for docking, with RMSD values below 2A. Docking analysis indicated that SRC is a promising target for galangin, as it exhibited lower binding energy (-8,4 kcal mol) compared to the positive control. The interaction was observed to bind to the amino acid residue Lys295.
Conclusion: Galangin shows potential as anticancer for colorectal cancer by targeting the SRC protein.
