Small Molecule Kinase Inhibitors with In Vitro β‐Hematin Formation and Plasmodium falciparum Protein Kinase G Inhibitory Activity Identified Using Machine Learning
Abstract
Using a combination of molecular docking and machine learning, the BioVision Protein Kinase Inhibitor library was screened for potential inhibitors with dual activity against two Plasmodium falciparum targets, β‐hematin (synthetic hemozoin) formation and cGMP‐dependent protein kinase ( Pf PKG). Three compounds with promising activity against both targets were identified. Derazantinib is the most potent hit compound with IC 50 values of 88 µM for inhibition of β‐hematin formation (compared to 22 μM for chloroquine) and 0.160 µM against Pf PKG. Pazopanib (β‐hematin IC 50 : 219 µM and Pf PKG IC 50 : 0.330 µM) and afatinib (234 and 2.61 µM, respectively) showed more moderate activity profiles against both targets.
Fields of Study & Subjects
Computational Drug Discovery Methods
Melanoma and MAPK Pathways
Quinazolinone synthesis and applications
Publication details
- Journal / source
- ChemMedChem
- Publisher
- Wiley
- Volume
- 21
- Issue
- 3
- Pages
- e202500756–e202500756
- Publication date
- 12 February 2026
- Language
- EN