In silico docking analysis to explore the proapoptotic and anti cell proliferative potential of ferulic acid

摘要

In silico molecular docking analysis has been carried out to explore the proapoptotic and anti-cell proliferative properties of ferulic acid by using seven target proteins viz., p53 (PDB ID: 4AGN), Bcl-2 (PDB ID: 4IEH), Bax (PDB ID: 1F16), Caspase 3 (PDB ID: 1NMS), Caspase 9 (PDB ID: 1NW9), Cyclin D1 (PDB ID: 2W96) and PCNA (PDB ID: 3VKX). The three dimensional x-ray structures of the above said target proteins are retrieved from PDB database and their active sites are predicted by CASTp server. The docking analysis was performed for the target proteins using Autodock tool v 4.2 and ADT v 1.5.6 programs. Results of the present analysis revealed that ferulic acid could serve as an apoptotic and anti-cell proliferative agent due to the fact that ferulic acid docks well these proteins with least binding energy conformation values. Ferulic acid could therefore be used or considered as a promising candidate for the treatment of cancer due to its proapoptotic and anti-cell proliferative properties.