Open AccessTheoretical study for cellulose and its derivatives toward enalapril into electronic properties by density functional theory
Author(s) -
Mudeer mubarak merza,
Ramzie Alani,
fadhela M. Hussein
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1853/1/012031
Subject(s) - cellulose , density functional theory , enalapril , basis set , computational chemistry , chemistry , organic chemistry , materials science , combinatorial chemistry , blood pressure , medicine , radiology , angiotensin converting enzyme
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.