Abstract

DERIVATIVES OF CYCLOPROPYL AMINES AS AN INHIBITOR FOR HUMAN EPIDERMAL GROWTH FACTOR RECEPTOR (EGFR)

*Meena Chandran, Kumaran Santhalingam, K Krishnakumar, D Rajasekar

Abstract

In silico methods help in identifying drug targets via bioinformatics tools. They can also be used to analyze the target structures for possible binding/ active sites, generate candidate molecules, check for their drug likeness, dock these molecules with the target , rank them according to their binding affinites , further optimize the molecules to improve binding characteristics. The present paper describes the molecular docking studies of cyclopropyl amines, derived from Ephedra plant, as inhibitors of HER2 for cancer. Docking studies cyclopropyl amines have been carried out in the active site of HER2 by using Auto Dock. The protein file of HER2 [PDB ID: 1MFG] was taken from the protein data bank. The lead moiety from cyclopropyl amines has shown best ligand pose -5.1981kcal/mol.All the derivatives of cyclopropyl amines have shown best ligand pose energy between -3.57 kcal/mol to -5.86 kcal/mol. Among them N-cyclopropyl-4-methoxybenzamide (1C), 3,4-dichloro-Ncyclopropylbenzamide( 1E), 2-chloro-N-cyclopropylbenzamide and (1F) has shown best ligand pose like -5.86 kcal/mol, -5.50 kcal/mol, -5.29 kcal/mol and -5.05 kcal/mol with HER2 respectively. The theoretical results have shown a higher estimated binding energy of cyclopropyl amin

Keywords: Ephedra, Cyclopropyl amines, Breast cancer, HER2, Auto dock.