2026-10-08T05:02:30Z https://api.figshare.com/v2/oai

oai:figshare.com:article/34003740 2026-09-27T17:03:24Z category_24205 category_25258 category_24184 item_type_3 month_year_09_2026

<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> Alfa Marzelino (25110636) Translational and applied bioinformatics Computational chemistry Bioinformatic methods development Plasmodium falciparum CDPK2 Transmission-blocking Molecular dynamics Natural Products Virtual Screening <p dir="ltr">Complete dataset supporting an in silico screen of 21,000 natural product compounds from Indonesian medicinal plants against <i>Plasmodium falciparum</i> calcium-dependent protein kinase 2 (<i>Pf</i>CDPK2, PDB ID 4MVF), a transmission-blocking antimalarial target. 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> 2026-09-27T17:03:24Z Dataset Dataset 10.6084/m9.figshare.34003740.v1 https://figshare.com/articles/dataset/_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_/34003740 CC BY 4.0 Open Access after 2027-01-27