Title : In silico molecular docking analysis of catharanthus roseus alkaloid molecules against PFK13 protein : A potent approach for malaria control
Abstract:
A significant threat to global efforts to control and eradicate malaria is the evolution and spread of treatment resistance in Plasmodium falciparum, the parasite that causes the most dangerous form of the disease. Artemisinin and its derivatives are currently the cornerstones of first-line treatment for uncomplicated malaria due to P. falciparum's extensive resistance to a number of previously commonly used medicines. Growing incidences of failure reflect artemesinine resistance. The mutation is found in keltch 13 gene (PfK13). The pharmacology approach in this study is being used against PfK13 protein which can be used as major target for drug due to its participation in erythrocytic infection stage. pfK13 protein structure is taken from NCBI and virtual screening against Catharanthus roseus fraction is carried out using Maetrso. Secologanin, Vindoline, tabersonine, Vincristine, Serpentine, Ajmalicine, Catharanthine and catechol were taken for screening. Secaloganine showed the best binding results with lowest binding energy and shortest bond length. This virtual screening investigation suggest that Secaloganin can be repurposed for malaria control and prevention if PfK13 protein is taken as a target.