In Silico Molecular Docking and ADME Prediction Studies for the Design of Novel Antimalarial Agents

Malaria continues to pose a severe threat as one of the most lethal infectious diseases, despite extensive efforts aimed at its control. The emergence of resistance to treatment within Plasmodium presents a major challenge for existing anti-malarial drugs. Currently, the rise and dissemination of resistance to antimalarial medications have become a notable concern globally. There is a challenge in identifying natural substances that can lead to the creation of new antimalarial drugs. An effective approach to tackle this problem is the synthesis of new compounds or the modification of existing anti-malarial treatments. Molecular docking analyses and computational design play a key role in the innovation and adaptation of anti-malarial medications. Based on its docking score and the interactions between the protein and ligand, the molecules were selected and subsequently subjected to pharmacokinetic studies to identify key medicinal parameters. The molecule that was docked using docking tools was ranked based on the binding score, and a high-quality relationship model was identified with Plasmodium PIR Protein Ectodomain among the top-scoring molecules. The selected molecules also exhibited optimal pharmacokinetic properties.