Abstract
Due to multipotent activity, Cordycepin, a nucleoside isolated from Cordyceps fungi (Cordyceps militaris), has recently attracted considerable interest as a compound for antitumor. Cordycepin is also known as 3-deoxyadenosine, which is known to inhibit tumor growth, but the actual mechanism is not known. The present work aims to evaluate the cordycepin as an anticancer candidate by analyzing its impact on the major oncogene receptors EGFR and VEGFR through an in-silico approach. In the analysis, computational docking was performed with AutoDock Vina 1.5.7, which estimated the binding constants of cordycepin with EGFR and VEGFR and got binding energies of -6.8 kcal/mol and – 5.5 kcal/mol, respectively, relative to a reference Leucovorin molecule. In addition, molecular dynamics simulations were also performed for the best complex (Cordycepin-EGFR) to examine the conformational dynamic behavior of the cordycepin-EGFR complex. The functionality and architecture of the cordycepin-EGFR complex were illustrated: their interaction might serve as a base for therapy. Also, ADMET predictions show that cordycepin follows Lipinski’s rules, which supports the drug-likeness of cordycepin compounds. Accordingly, the findings presented here will confirm and draw the attention of the scientific community to use the cordycepin as a possible treatment for cancer and its potential use in scientific pharmacology.
Keywords: ADMET, Cordycepin, EGFR, Molecular Docking, Molecular Dynamic Simulation, VEGFR.