Screening Carica Papaya Compounds as an Antimalarial Agent: In Silico Study

Abstract

Malaria is a highly prevalent infectious disease caused by the Plasmodium parasite transmitted through Anopheles mosquitoes, which poses a significant public health challenge worldwide, including in Indonesia. Therefore, a study was conducted to identify potential drug compounds from the Carica papaya plant that could inhibit various antimalarial proteins or receptors, such as Plasmodium falciparum DXR reductase complex with fosmidomycin, Plasmepsin V Plasmodium vivax, P. falciparum dihydroorotate dehydrogenase, P. falciparum hexose transporter, P. falciparum protein kinase 5, and P. falciparum dihydrofolate reductase-thymidylate synthase. Theresearchers used the Pyrx application to dock the C. papaya compounds with the targeted antimalarial proteins to determine the binding affinity values. Additionally, they used the Yasara dynamics application to conduct molecular dynamics simulation to ensure the stability of the bonds formed between the ligands and proteins. The results showed that 14 compounds found in C. papaya, particularly flavonoids and terpenoids, had the potential to inhibit the six antimalarial proteins with the lowest binding affinity values. Furthermore, the molecular dynamics simulation on 6M20 and 1V0P proteins indicated that the compounds effectively inhibited Plasmodium proteins, as they had an RMSD value below 2.5 Angstrom. The study suggests that C. papaya could be a potential source of antimalarial compounds, which could be developed into new drugs to combat this disease.&nbsp