ISSN : 0970 - 020X, ONLINE ISSN : 2231-5039
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Abstract

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

Amit Kumar Gautam1, Rupini Boyina2*, Ashish Verma1, Shiv Govind Prasad3, Yashveer Gautam4 and Devendra Pratap Rao1*

DOI : http://dx.doi.org/10.13005/ojc/400529


Abstract:

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.

Keywords:

HEA; Molecular docking; Plasmepsin; Piperazine; Simulation

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