In-silico analysis of vernonioside d and vernonioside e from vernonia amygdalina delile. Leaves as inhibitor of epidermal growth factor receptor (egfr) and mammalian target of rapamycin (mtor)

Abstract

Vernonia amygdalina Delile. Leaves contain cardiac glycosides, which are potential cardiotonic and anticancer. This study evaluated the activity of vernonioside D, and E inhibits the epidermal growth factor receptor (EGFR). The study of the mammalian target of rapamycin (mTOR) confirmed the activity of these glycosides. In silico docking using Autodock Vina PyRx 9.5 program and visualized by Ligplot 2.1. EGFR and mTOR structures were used as test receptors, binding pocket with the Protein Data Bank (PDB) code 1M17 and 3L16. To generate two and three dimensions of vernonioside D and E using the Marvin Sketch program. Both compounds and reference drugs (thienopyridine-2-il) aminopyridine and erlotinib) inhibited EGFR and mTOR with docking score-10.4;-8.6;-6.9 and-6.3;-6.6;-9.2 respectively. Vernonioside D and E are more potent in inhibit EGFR compare to the reference drug.