<b>Transmission-Blocking Antimalarial Discovery: Integrative In Silico Screening of Indonesian Medicinal Plant Compounds Targeting </b><b><i>Plasmodium falciparum</i></b><b> CPDK2</b>

All files needed to reproduce the reported analyses are included.</p><p dir="ltr">Contents: molecular docking outputs and re-docking validation of the co-crystallized staurosporine control; drug-likeness and pkCSM ADMET predictions; PerMM membrane permeation free energy profiles; 100 ns GROMACS molecular dynamics trajectory analyses (RMSD, RMSF, radius of gyration, hydrogen bonds, SASA); MM/GBSA binding free energies; Gibbs free energy landscapes; PCA and DCCM outputs; and network pharmacology target and enrichment results.</p><p dir="ltr">Compounds analysed: CID 3035728 (<i>Isatis indigotica</i>), CID 13889675 (<i>Physalis minima</i>), CID 14236711 (<i>Lycium chinense</i>), CID 44425456 (<i>Datura metel</i>), and CID 71745004 (<i>Argemone mexicana</i>), with staurosporine (control).</p><p dir="ltr">Software: AutoDock Vina 1.2.3, Open Babel, pkCSM, PerMM, CHARMM-GUI, GROMACS, gmx_MMPBSA, Bio3D, STRING, Cytoscape, Metascape.</p>