In silico screening of alkaloids as potential inhibitors of HER2 protein for breast cancer treatment

his study focused on finding alkaloid compounds collected from Chemfaces database that inhibit HER2 enzyme employing computational methods such as molecular docking and ADMET prediction. Out of 118 phytochemicals docked to the ATP binding site of the HER2 kinase domain, 10 alkaloid compounds exhibited higher binding affinity than the reference inhibitor and satisfied the Lipinski’s rule of five. All compounds have good pharmacokinetic properties.