Potential Anticancer role of Leonurine and its Derivatives

Abstract

Cancer is disease characterized by uncontrolled cell division and the ability of the cells to attack other biological tissues. Leonurine is a compound obtained from the Siberian motherwort (Leonurus artemisia L.) that can inhibit cancer cells growth. The discovery of this compound by means of synthesis has been developed using computational chemistry. One of the techniques that have been developed is in silico method. The purposes of this study were to find out the ability of leonurine and its derivatives to eliminate the Cyclin-Dependent Kinase-2 (CDK-2 enzyme) as a requirement for anticancer agents and to find out whether leonurine and its derivatives are good substances for anticancer drugs. Leonurine derivatives were formed using ChemDraw Ultra 8.0, HyperChem, Open Babel 2.3.2, then docked using AutoDock 4.2, and visualized using Discovery Studio Visualizer in order to see the interaction between macromolecular ligands and CDK-2 obtained from (Protein Data Bank) PDB sites. From the in silico study, 15 derivatives of leonurine were found and the derivative-9 has good potential as candidate for anticancer drug with Energy Binding (ΔG) values of -7.81 kcal/mol.