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

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 o...

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Bibliographic Details
Published in:Journal of physics. Conference series 2021-03, Vol.1853 (1), p.12031
Main Authors: Merza, M M, Al-Ani, R R, Hussein, F M
Format: Article
Language:English
Subjects:
Biological activity
Biological properties
Cellulose
Chemical activity
Chemical compounds
Density functional theory
Dipole moments
Drugs
Hypertension
Parameters
Physics
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Summary: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.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/1853/1/012031