GAS CHROMATOGRAPHY MASS SPECTROSCOPY PROFILING OF HYDRO-METHANOL EXTRACT OF PTEROCARPUS MILDBRAEDII LEAF AND MOLECULAR DOCKING ANALYSIS OF THE COMPOUNDS AGAINST PLASMODIUM FALCIPARUM DIHYDROFOLATE REDUCTASE

Malaria, caused by Plasmodium falciparum, is a major health challenge in sub-Saharan Africa, worsened by rising resistance to antimalarial drugs like artemisinin-based therapies. Pterocarpus mildbraedii, used in Nigerian traditional medicine for malaria-like symptoms, contains bioactive compounds like lupeol, suggesting potential as a novel antimalarial source. Increasing resistance to antimalarials, driven by P. falciparum dihydrofolate reductase (PfDHFR) mutations, demands new therapeutic agents. Despite P. mildbraedii’s traditional use, scientific validation of its antimalarial efficacy and detailed phytochemical profiling are limited. Hydro-methanol extract of P. mildbraedii leaves was analyzed via Gas Chromatography-Mass Spectrometry (GC-MS) to identify phytochemicals. Identified compounds underwent molecular docking against PfDHFR (PDB ID: 4DPD) using AutoDock Vina, with pyrimethamine as a reference, to assess binding affinities and interactions. GC-MS identified 18 compounds, with Cycloheptene, 5-bromo- (42.04%) as the major constituent. Docking showed Cycloheptene, 5-bromo- with a binding affinity of -7.3 kcal/mol, forming a halogen bond with Asp54 and hydrophobic contacts with Ile14 and Phe58, close to pyrimethamine’s -8.3 kcal/mol. Phytol (-7.2 kcal/mol) also exhibited strong interactions.P. mildbraedii’s diverse phytochemicals and their strong binding to PfDHFR validate its traditional antimalarial use, highlighting its potential as a source of new antimalarial agents.In vitro and in vivo studies, synergistic testing with existing drugs, and exploration of other plant parts are recommended to advance therapeutic development.