In silico identification of potential inhibitors of acyl carrier protein reductase and acetyl CoA carboxylase of Plasmodium falciparum in antimalarial therapy

Malaria caused by Plasmodium falciparum , remains one of the most fatal parasitic diseases that has affected nearly a third world’s population. The major impediment to treatment malaria is emergence resistance P. parasite current anti-malaria therapeutics such as Artemisinin (ART)-based combination therapy (ACT). This resulted in countless efforts develop novel will counter this with aim control and eradicate disease. application silico modelling techniques gained lot recognition antimalarial research recent times through identification biological components for rational drug design. In study we employed various Virtual screening, molecular docking dynamic simulations identify potential new inhibitors biotin acetyl-coenzyme A (CoA) carboxylase enoyl-acyl carrier reductase, two enzyme targets play crucial role fatty acid synthesis parasite. Initially, nine hit compounds were identified each enzymes from ZINCPharmer database. Subsequently, all bind favourably active sites well show excellent pharmacokinetic properties. Three 3) hits six 6) reductase showed good toxicity further evaluated based on Molecular Dynamics simulation confirmed binding stability targeted proteins. Overall, lead ZINC38980461, ZINC05378039, ZINC15772056, whiles ZINC94085628, ZINC93656835, ZINC94080670, ZINC1774609, ZINC94821232 ZINC94919772 reductase. can be developed option disease although, experimental validation suggested evaluation work.