Cancer is a rapidly growing
non-communicable disease worldwide that is responsible for high mortality rates, which account for 9.6 million death in 2018.
Dihydroartemisinin (DHA) is an active metabolite of
artemisinin, an active principle present in the Chinese medicinal plant Artemisia annua used for
malaria treatment.
Dihydroartemisinin possesses remarkable and selective anticancer properties however the underlying mechanism of the antitumor effects of DHA from the structural point of view is still not yet elucidated. In the present study, we employed molecular docking simulation techniques using Autodock suits to access the binding properties of
dihydroartemisinin to multiple
protein targets implicated in
cancer pathogenesis. Its potential targets with comprehensive pharmacophore were predicted using a PharmMapper database. The co-crystallised structures of the
protein were obtained from a
Protein Data Bank and prepared for molecular docking simulation. Out of the 24 selected
protein targets, DHA has shown about 29% excellent binding to the targets compared to their co-crystallised
ligand. Additionally, 75% of the targets identified for
dihydroartemisinin binding are
protein kinases, and 25% are non-
protein kinases.
Hydroxyl functional group of
dihydroartemisinin contributed to 58.5% of the total
hydrogen interactions, while
pyran (12.2%), endoperoxide (9.8%), and oxepane (19.5%) contributed to the remaining hydrogen bonding. The present findings have elucidated the possible antitumor properties of
dihydroartemisinin through the structural-based virtual studies, which provides a lead to a safe and effective
anticancer agent useful for
cancer therapy.Communicated by Ramaswamy H. Sarma.