Exploring potential kinase inhibitors: a combined docking, MD and QSAR studies.

Malaria is a disease caused mostly by falciparum, affects millions of people each year. The kinases are validated targets for malaria infection. In this study, we investigate for real and hypothetical compounds that can inhibit cyclic guanosine monophosphate (CGMP)-dependent protein kinase using molecular docking combined similarity analysis, molecular dynamics simulations, quantitative structure activity relationship (QSAR).