In Silico Design of Isoindolinone-Hydrazide Hybrid Compounds as Antiplamodium Through Molecular Docking, Molecular Dynamics Simulation, and MM-PBSA Calculation

This dataset contains the computational data supporting the study on isoindolinone–hydrazide hybrid compounds as potential antiplasmodial agents. It includes optimized compound structures, molecular docking results generated using PyRx, molecular dynamics simulations and MM-PBSA binding free energy calculations performed with YASARA Structure, and ADMET predictions obtained from the pKCSM webserver. The dataset enables researchers to reproduce the computational workflow, analyze protein–ligand interactions, evaluate complex stability, and assess drug-likeness profiles of the designed compounds.