44ª Reunião Anual Virtual da SBQ

Malaria is an infectious disease caused by protozoa from the Plasmodium genus, with Plasmodium falciparum being the main agent of the severe cases and deaths. Although there is a wide range of drugs for its treatment, the main first-line drugs have considerable adverse effects and several reports of resistance. This might be associated with the fact that most of these compounds are of synthetic or mixed origin, which leads to the search for less expensive natural products to avoid resistance build-up. Among them, flavonoids are interesting compounds due to their diversity of biological activities, ranging from anti-inflammatory to antiparasitic. Still, little is known about the actual capacity of flavonoids to bind to Plasmodium’s proteins. Therefore, the aim of this work was to perform a virtual screening of inhibitory flavonoids and assess their binding affinity with proteins from the fatty-acid synthesis pathway. The enzymes chosen as receptors were FabG, FabZ, FabI, and FP-2, as well as P. berghei’s FabI, gathered on the PDB repository. The flavonoids were collected from ChEBI and Phenol-Explorer databases. We used the software GOLD to perform the redocking and docking steps based on the ChemScore scoring function. From 183 ligands, 49 showed very high scores, ranging from 27.9145 to 55.4388. Therefore, this could make them possible candidates for posterior synthesis and/or repurposing.