In Silico Studies of Sesquiterpene Lactones from Vernonia amygdalina Delile on the Expression of EGFR and VEGFR as a New Anticancer Potential

Abstract

Objective: To assess the inhibition activity of sesquiterpene lactones from Vernonia amygdalina Delile as a new anticancer potential on the expression of cancer therapeutic target-proteins, namely: epidermal growth factor receptor (EGFR), and vascular endothelial growth factor receptor (VEGFR). Methods: The in silico screening, target‐based approach (docking) was performed by the Prediction of Activity Spectra for Substances (PASS) website and AutoDock Vina program. The therapeutic cancer target proteins model of EGFR and VEGFR were downloaded from Research Collaboratory for Structural Bioinformatics (RCSB) protein data bank (PDB) with 5HG7 and 4AG8 as their respective codes. Results: The test compounds have anticancer activity as predicted by the Prediction of Activity Spectra for Substances (PASS) website and AutoDock Vina program. The molecular docking analysis of the test compounds showed strong interactions and good inhibition activity with the targeted proteins with a low docking score value predicted by the AutoDock Vina program. Conclusion: The test compounds have the potential to be used in anticancer drugs through the inhibitory qualities of EGFR and VEGFR. Key words: In silico, Sesquiterpene lactones, EGFR, VEGFR, Vernonia amygdalina Delile.