Search for inhibitors against PfPMT by Ligand and Structure Virtual Screening

Malaria is the most common parasitic disease in man. The increasing resistance identified to current antimalarials reinforces the search for new treatments1,2. The Plasmodium falciparum phosphoethanolamine methyltransferase transporter (PfPMT) catalyzes the methylation of phosphoethanolamine in phosphocholine for membrane biogenesis3 Suggesting it as a molecular target. Thus, a PfPMT model was constructed using 3UJ8 as a template through the Modeller implemented in Molecular Architect (MolAr – BR512018052442-7)4. Subsequently, the ligand based virtual screening (LBVS) was performed using the Pharmit5 against AldrichCPR1 and AldrichCPR2 chemical colection. Molecular docking simulations was performed in triplicates using Autodock Vina implemented into MolAr software (SBVS). As a result, among 190 compounds, 13 had similar binding energy values compared with crystallographic ligand, Sinefungin -7.3 kcal/mol. However, the ZINC04528711 ligand has the respective energy of -7.5 kcal/mol. In conclusion, LBVS and SBVS were able to suggest a new potent inhibitor against. The biological assays are in progress.