STUDY OF MOLECULAR DOCKING AND MOLECULAR DYNAMIC OF FLAVONOL COMPOUNDS AS A B-CELL LYMPHOMA-2 (BCL-2) RECEPTOR INHIBITOR IN SMALL LUNG CANCER

Lung cancer is the most common cancer which causes deaths worldwide. Excessive expression of B-cell lymphoma (Bcl-2) will increase the survival of cancer cells. Thus, the Bcl-2 expression must be inhibited. Flavonoids are often known as antioxidant benefits, especially as free radical catchers. This research aims to study the interaction of several flavonol derivative compounds with Bcl-2 receptors. In this study, we performed computational studies, including molecular docking and molecular dynamics (MDs) simulations. Molecular docking simulations showed that six flavonol derivative compounds (ligand 3, 5, 7, 8, 9, and 11) had a good affinity to the Bcl-2 receptor with a low binding free energy (∆G)and inhibition constant (Ki) lower than 1 ?M. Ligand 8 gave the lowest binding free energy and inhibition constant of -37.739 kJ/mol and 0.246 ?M respectively. But, MDs simulations results of those six flavonol derivative compounds showed that only two of them (ligand 7 and 11) could stabilize the protein conformation.It was concluded that several flavonol derivative compounds were predicted to be able to interactstrongly with Bcl-2. The results in this study are useful for further studies in the development of novel Bcl-2 inhibitors as anti-lung cancer drugs.