In-silico Designing and Synthesis of Small Molecule Potential Inhibitors of Plasmodium falciparum Plasmepsin I based on HEA and Piperazine Moieties

Aspartic protease enzymes have been critical in the survival of Plasmodium falciparum. Catabolic degradation of hemoglobin plays a quintessential involvement in parasite life cycles and a digestive food vacuole plasmepsin I (PfPlm I) was accessed as a possible drug target as a part of antimalarial drug discovery. Computational methods were utilized to navigate through a pool of HEA and Piperazine analogs to figure out the best hit out of the screened compounds. For further exploration, MD simulations were used on PfPlmI-hit complexes to demonstrate their stability.