Molecular docking analysis of COX-2 for potential inhibitors

Abstract

Cyclooxygenase-2 (COX-2) is liked with breast cancer. Therefore, it is of interest to design and develop new yet effective compounds against COX-2 from medicinal plants such as the natural alkaloid compounds. We document the optimal binding features of aristolochicacid with COX-2 protein for further consideration.

Keywords: Breast cancer; COX-2; alkaloids; molecular docking.

Figure 1

Predicted active site Region using CASTp. Red colour sphere indicates the predicted active site region.

Figure 2

Molecular interaction of best three compounds. Green colour sticks representation is a compound and yellow colour dotted line represents h-bond interaction. Interactions of the protein target COX-2 with (a) aristolochicacid (b) colchicine and (c) oxyacanthine.