Structure-Based Discovery of Chromolaena odorata Phytochemicals Targeting Haemorrhage-Associated Proteins via Molecular Docking

Haemorrhage remains a significant global health burden, particularly in trauma and maternal emergencies, with current pharmacological interventions often limited by side effects and cost. This study investigates the inhibitory potential of 68 bioactive compounds from Chromolaena odorata against two key haemorrhage-associated proteins—Matrix Metalloproteinase-2 (MMP2) and Glycogen Synthase Kinase 3 Beta (GSK-3β)—using a structure-based molecular docking approach. Protein structures were retrieved from the RCSB Protein Data Bank, while phytochemicals were sourced from PubChem. Molecular docking was performed via AutoDock Vina integrated in PyRx 0.8, and post-docking interactions were analyzed using Discovery Studio. Pharmacokinetics and drug-likeness properties were assessed using SwissADME and ADMETlab 2.0. Top compounds such as Naringin, Curcumin, Lunamarin, Catechin, and d-Ribalinidine exhibited superior binding affinities (up to -10.1 kcal/mol) compared to standard drugs like Atorvastatin and Nimodipine. These ligands formed stable interactions with critical active-site residues. ADMET profiling showed favorable absorption, metabolism, and low toxicity, while drug-likeness filters were satisfied. The findings demonstrate the promising potential of Chromolaena odorata phytochemicals as safe and effective anti-haemorrhagic agents. The study also underscores the value of computational drug discovery in accelerating natural product-based therapeutic development.