Theoretical study for cellulose and its derivatives toward enalapril into electronic properties by density functional theory

Abstract

Abstract Current research describes electronic properties for cellulose(CE) and its derivatives (Carboxyl methyl cellulose (CMC), Hydroxy propyl cellulose(HPC), Maliec anhydride cellulose(MAC)) and Enalapril is one of the drugs taking this medicine for high blood pressure. In this research an investigation of an Enalapril drug with cellulose and derivatives by the DFT/B3LYP method, Hartree-Fock (HF) method with basis set (STO-3G,6-31G++(d,p)using) for phallic index and other parameters. The results dealing of Enalapril drug with carries including optimized geometrical structure, activation energy, heat of cracking (ΔHc), dipole moment. The NLO properties and biological activity by depended on chemical parameter studied that including (HOMO-LOMO) from the theoretical results for prodrugs that can use as several carries.