Cytotoxic activity of andrographolide in colon cancer through inhibition cox-2 by in silico study

Abstract

Colon cancer is a cancer with characteristics of cyclooxygenase (COX-2) protein overexpression. Increased COX-2 expression may inhibit regulation of apoptotic mechanism. Andrographolide was known has activity as an anticancer. The aimed of this study was determined the mechanism and affinity of andrographolide with COX-2 protein as anti-colon cancer using molecular docking. In silico assay used molecular docking method with Chimera 1.10.1 (use for protein preparation COX-2), Hyperchem 8 (use for optimization 3D structure of andrographolide), and Autodock 4.2 programs (use for molecular docking).The results in molecular docking was a binding energy value of and hydrogen bonds. Data were compared with native ligand, celecoxib, and meloxicam. The binding energy values between COX-2 protein with andrographolide, native ligand, celecoxib, and meloxicam were respectively -8.66; -9.94; -10.12; and -7.68 kcal/mol. This indicate that andrographolide had a stronger affinity and more stable than meloxicam for COX-2 protein with hydrogen bonds on Arg120 amino acid. Based on the results obtained, andrographolide had an anti-colon cancer activity caused it can bind to the protein COX-2. The mechanism of andrographolide as anti-colon cancer by inhibited the overexpression of COX-2 in order to increase apoptotic regulation.