Primary virtual screening of natural inhibitors from aporphine alkaloids in litsea against COX-2

Cyclooxygenase 2 (COX-2) is an important target in the treatment of inflammation. However, there are cardiovascular side effects of COX-2 inhibitors on the market. It is necessary to develop new low-toxic COX-2 inhibitor. In this paper, the attempt of applying for high-throughput virtual screening method to discovery natural inhibitors from aporphine alkaloids in Litsea against COX-2 was developed, by using Discovery Studio 2016 (DS) and Molegro Virtual Docker 6.0 (MVD) molecular simulation software. Fourteen special aporphine alkaloids from the traditional medicinal plants Litsea were docked. It was found that 8 molecules ( 1 , 3 , 4 , 5 , 8 , 9 , 11 , 12 ) matched the optimal pharmacophore. The three aporphine alkaloids ( 1 - 3 ) substituted by monomethoxy group have higher scores in molecular docking and deserve further study. With the increase of methoxy group, the docking score is gradually reduced. The results showed that aporphine alkaloids reported from plants Litsea spp. could be possess potential medicinal values with anti-inflammatory properties.