MOLECULAR DOCKING STUDIES OF HERBAL LIGANDS SHOWING ANTI-TUMOR PROPERTIES

Abstract

In silico docking exercise of different herbal based ligands with anti-tumor properties, revealed that vinorelbine got docked onto breast cancer kinase protein with the lowest calculated interaction energy.  Since the molecule was present in its unrefined form, it was further refined using geometrical optimization technique as implemented in GAUSSIAN software package. There was no substantial difference in the calculated interaction energy between unrefined and refined vinorelbine structure when docked onto the kinase protein; however, the protein complexed with the drug molecule, tamoxifen shared few residues that were interacting with refined vinorelbine structure, which was not seen in unrefined one.