Exploring Inhibitory Potential of Curcumin against Multiple Targets Involved in the Cancer Progression, Metastasis and Apoptosis Pathways by in silico Molecular Docking

Cancer is a multifactorial disease characterized by altered gene expression and one of the most leading causes of death in the world. Curcumin obtained from Curcuma longa known to exhibit anti-inflammatory, antioxidant as well as anti-cancer properties. The present study was undertaken to know different targets through which curcumin acts to elicit the antitumor effect.

In this present study in silico interaction of curcumin with different cancer targets were analyzed by molecular docking using Biovia Discovery studio 4.0. Proteins were selected based on their role in cancer pathways which include transcription factor Nf-kB p50 and p65 subunit, Matrix metalloproteinase involved in invasion and metastasis, cell cycle regulator cyclin D and apoptotic factor Bax.

Curcumin found to interact with all the selected proteins with high dock score of 125.428, 94.778, 114.5,111.731, 98.6844 with Nf-kB p50, p65 subunits, MMP9, Cyclin D1 and Bax proteins, respectively. Amino acid residues to which curcumin interact, number of hydrogen bonds and hydrogen bond length also predicted. RMSD (Root Mean Square Deviation) value was found to be one in all the interactions. Based on the molecular interaction studies and ADME (Absorption Distribution Metabolism Excretion) predictions it was found that curcumin can act as potent inhibitor of many cancer targets and can be used as a starting molecule for the design of anticancerous drug.