<![CDATA[Atrial fibrillation and heart failure are highly morbid and mortal cardiovascular diseases worldwide. Beta-1 adrenergic receptors are the mediators of cardiac function and the primary therapeutic targets in both diseases. Digitalis purpurea L., popularly known as foxglove or thimble flower is a medicinal herb used traditionally to cure heart disease and contains a cardiac glycoside alkaloid compound, digitoxin. This study aims to investigate in silico the potential interaction of digitoxin with beta-1 adrenergic receptors as a drug lead for heart failure and atrial fibrillation treatment. Bioactive compounds of Digitalis purpurea were systematically evaluated for their physicochemical properties according to Lipinski’s Rule of Five (RO5), pharmacokinetic profiles via ADMET prediction, pharmacophore features using LigandScout, and molecular interactions through molecular docking employing AutoDock 4.2.6. Results demonstrated that digitoxin has best oral bioavailability and intensively binds beta-1 adrenergic receptors with a Gibbs free energy of -9.24 kcal/mol, where hydrogen and hydrophobic interactions between digitoxin and receptor active site residues form. All of these show that digitoxin may be able to be developed as a heart failure and atrial fibrillation natural-based drug.]]>
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