Biomedicine

Abstract

Introduction and Aim: The objective of this study was to study the binding energy of N. sativa biological active compounds, and drug likeliness by insilico techniques for anticancer activity. Thymoquinone inhibited vascular endothelial growth factor–induced extracellular signal-regulated kinase (ERK) activation. The proteins were retrieved from PDB bank and plant data compounds are taken from literature survey and chosen 4 compounds such as thymoquinone, alpha-hederin, dithymoquinone and thymohydroquinone for the study. Materials and Methods: Auto dock 1.2.6 software is a suite of automated docking tools. It is designed to predict how small molecules, such a substrate or drug candidates, bind to receptors of the known 3d structure. 2XIR, 1NME, 1Q0R and IR9O protein preparation and optimization, ligand preparation and optimization and docking simulations were carried out by using biological databases like PubChem, Drug Bank, Protein Data Bank. These compounds are visualized by using Discovery studio 4.1 Visualizer. Results: From the docking results , thymoquinone was showing satisfactory dock score values and it also satisfied the Lipinski’s rule of five for drug likeness. Conclusion: Present study indicates that thymoquinone inhibits tumor angiogenesis and tumor growth and could be used as a potential drug candidate for cancer therapy.