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Malaria is a lethal disease that claims thousands of lives worldwide annually. The objective of this study was to identify new natural compounds that can target two  P. falciparum  enzymes;  P. falciparu m Dihydroorotate dehydrogenase ( Pf DHODH) and  P. falciparum  phosphoethanolamine methyltransferase ( Pf PMT). To accomplish this, e-pharmacophore modelling and molecular docking were employed against  Pf DHODH. Following this, 1201 natural compounds with docking scores of ≤ −7 kcal/mol were docked into the active site of the second enzyme PMT. The top nine compounds were subjected to further investigation using MM-GBSA free binding energy calculations and ADME analysis. The results revealed favourable free binding energy values better than the references, as well as acceptable pharmacokinetic properties. Compounds ZINC000013377887, ZINC000015113777, and ZINC000085595753 were scrutinized to assess their interaction stability with the  Pf DHODH enzyme, and chemical stability reactivity using molecular dynamics (MD) simulation and density functional theory (DFT) calculations. These findings indicate that the three natural compounds are potential candidates for dual  Pf DHODH and  Pf PMT inhibitors for malaria treatment.

sar and qsar in environmental research

Discovery of dual-target natural antimalarial agents against DHODH and PMT of  Plasmodium falciparum : pharmacophore modelling, molecular docking, quantum mechanics, and molecular dynamics simulations