Computational Molecular Docking Studies for Antimalarial Drug Discovery Against Plasmodium falciparum

Abstract

Malaria, a deadly disease caused by the Plasmodium falciparum parasite, poses a global health crisis with limited treatment options due to drug resistance. In the quest for new antimalarial drugs, computational molecular docking has emerged as a pivotal approach. This study delves into the application of computational docking techniques to identify potential drug candidates targeting critical proteins within the parasite. Leveraging genetic and structural data, we scrutinize key Plasmodium falciparum proteins involved in essential biological processes. The evaluation of various computational methodologies, including molecular dynamics simulations and scoring functions, aids in the identification of promising compounds. Additionally, we highlight recent advances in machine learning and artificial intelligence for more efficient virtual screening. The results of these studies provide a promising pool of candidate compounds, accelerating the development of novel antimalarial drugs to combat this persistent global health threat. Keywords: Computational Molecular Docking, Plasmodium falciparum, Molecular Dynamics, Protein- Ligand Interactions, Protein Structure.