Universitas Indonesia Conferences, 1st International Conference on Advance Pharmacy and Pharmaceutical Sciences

Font Size: 
In Silico Molecular Docking Study of Gallic Acid And its Derivatives as Inhibitors of BRAF Colon Cancer
Aji Humaedi, Ade Arsianti, Maksum Radji

Last modified: 2016-11-07


Gallic acid is a phenolic acid compound that can be found in natural products, and has been reported to have various biological activity against several cancer cell lines such as leukemia, lung cancer, and colon adenocarcinoma. This research is aimed to study the stability, affinity, and interaction of the gallic acid and its five derivatives compounds, namely, ethylgallate, benzylgallate, phenylethylgallate, (2-hydroxy)-benzylgallate and 4-metoxy-(2-hydroxy)-benzylgallate as inhibitors of BRAF colon cancer by in silico molecular docking. Gallic acid and the five derivatives as a ligand were transformed into 3D structures, subsequently docking simulation process is performed against BRAF. In silico docking study showed the five derivatives  have the Gibbs energy (ΔG) value lower than gallic acid,  suggesting that the five derivatives have higher stability than gallic acid. Furthermore, compared to gallic acid, the five derivatives have greater affinity and stronger interaction to the catalytic site of BRAF colon cancer. Among the five derivatives, 4-methoxy-(2-hydroxy)-benzylgallate has the highest stability and strongest interaction on BRAF colon cancer. Thus, 4-methoxy-(2-hydroxy)-benzylgallate could be developed as a potential inhibitor of BRAF and promising candidate for colon cancer drug.