Abstract Malaria prevalence is one of the life-threatening diseases responsible for more deaths around the world than any other parasitic disease. Due to the outbreak of strains that show resistance to the current synthetic anti-malarial arsenal, a large focus has been directed to structure based drug designing. The present study investigated the anti-malarial active constituents present in an ethanolic extracted polyherbal formulation (Agbo-iba PMII) comprising Sixteen (16) plants using GC-MS analysis and molecular docking studies of the identified compounds to determine the potential of the polyherbal formulation to treat malaria. The results revealed 42 phytochemical constituents derived from the GC-MS analysis. However, the result from the molecular docking studies done using
Autodock/Vina show that 1,3-Diphenyl-2-azafluorene with a binding affinity of -10.2 Kcal/mol found only in Azadirachta indica holds more promising lead target formation against malaria. From the results obtained, it can be concluded that1,3-Diphenyl-2-azafluorene acts against malaria by blocking Methionyl-tRNA synthetase (MRS) and can further be developed into a potent drug for malaria.