Docking-Based Workflow and ADME Prediction of Compounds in Curcuma Longa and Andrographis Paniculata as Polymerase PA-PB1 Inhibitors of Influenza A/H5N1 Virus

This study investigates the potential of compounds from turmeric (Curcuma longa) and bitter (Andrographis paniculata) as inhibitors of the polymerase PA-PB1 enzyme in the influenza A/H5N1 virus using molecular docking methods. Seven compounds from C. longa and thirty-four from A. paniculata showed better docking scores than the reference ligand R151785. Notably, compounds from C. longa and A. paniculata achieved docking scores of -9.979 kcal/mol and -13.153 kcal/mol, respectively, indicating strong inhibitory potential. These compounds interacted with key residues of the PA-PB1 enzyme and met criteria for oral drugs based on Lipinski's rules. The best compound from turmeric demonstrated excellent GI absorption, while the best from bitter showed a good safety profile, inhibiting only the CYP3A4 enzyme. The findings suggest these plants have promising antiviral activity against the influenza A virus, warranting further experimental validation.