In-silico analysis of cardiac glycosides from vernonia amygdalina delile. Leaves as cardiotonic through inhibition of Na⁺/K⁺ atpase ion transport

Vernonia amygdalina Delile. leaves are potential as cardiotonic and anticancer cause of cardiac glycosydes which contain in them. This study evaluated the mechanism of cardiac glycosides from Vernonia amygdalina Delile. leaves in inhibition of Na⁺/K⁺ ATPase with molecular docking. Docking was performed on the receptor file (PDB ID: 4HYT) using AutoDock Vina PyRx 9.5 program and visualized by Ligplot 2.1 dan PyMol 2.3.1. Two and three-dimension conformation models of compounds were generated by Chem Draw program. The docking score of Ouabain as the standard and Vernoniosides A2 were-10.7 Kcal/mol and-9.4 Kcal/mol. Vernoniosides A2 interacted with Phe316, Leu793, Phe783, Gly319, Ile800, Ile315, Glu116, Ala323, Leu795, Tht797, Asn122, Glu179, Asp884, Lys905, Asp121, Gln111, Glu117 and Asn122 residues.