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.
Highlights
With millions of deaths in 2020, cancer is one of the top causes of mortality worldwide
The receptors epidermal growth factor receptor (EGFR) and vascular endothelial growth factor receptor (VEGFR) used in this study were obtained through the Research Collaboratory for Structural Bioinformatics (RCSB) protein data bank (PDB) website with protein data bank (PDB) codes of 5HG7 and 4AG8
Preliminary pharmacology activity prediction of the test compounds listed above was done by inserting the Simplified Molecular Input Line Entry System (SMILES) of the compounds to Prediction of Activity Spectra for Substances (PASS) website
Summary
With millions of deaths in 2020, cancer is one of the top causes of mortality worldwide. Targeted therapy is very crucial in order to comprehend cancer therapy. Protein kinase is usually a key protein involved in targeted cancer therapy.[4] Radiation therapy, surgery, and systemic chemotherapy are the most common cancer treatments, but are more likely to have clinical efficacy limitations. Chemotherapy frequently causes systemic toxicity and the development of cancer.[5] there is reason to create a better clinical agent with more targeted activities and a lower risk, as well as the ability to reduce adverse effects. Medicines that target more specific tumorigenic pathways are being developed. In this case, the epidermal growth factor receptor (EGFR) and vascular endothelial growth factor receptor (VEGFR) are the main focus for this study
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