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:: Volume 32, Issue 3 (Fall 2022) ::
MEDICAL SCIENCES 2022, 32(3): 272-280 Back to browse issues page
Investigation of hydralazine drug adsorption on functionalized single-walled carbon nanotubes by density functional theory (DFT) method
Kimia Maleki1, Shahla Hamedani 2
1- PharmD, Pharmaceutical Sciences Branch, Islamic Azad University, Tehran, Iran
2- Department of Basic Sciences, Abhar Branch, Islamic Azad University, Abhar, Iran , sh_hamedani2004@yahoo.com
Abstract:   (162 Views)
Background: In recent years, advances in nanotechnology presents opportunities to overcome limitations in targeted drug delivery. Nano drug carriers have the ability to change the pharmacokinetics of drugs and can improve efficacy and reduce side effects. The objective of the present work is to study the interaction of Hydralazine with functionalized carbon nanotubes by performing density functional theory calculations.
Materials and methods: The behavior of hydralazine molecule adsorbed onto functionalized SWCNT was examined. The calculations were performed by Gaussian 09 software, using B3LYP density functional theory at the 6-31G* level.
Results: The optimized structures were used to calculate the adsorption energy, highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), graphs of density of states, reactivity indexes, parameters of atoms in molecules, thermodynamic properties and molecular electrostatic potential were discussed.
Conclusion: Analysis of thermodynamic functions and adsorption energy showed that the complex formed is stable. Furthermore, based on the results of bonding characteristic analysis, it was observed a hydrogen bond formed between hydralazine and functionalized CNT and this type of functionalized carbon nanotube was expected to be suitable nanocarier for delivery of hydralazine to target cells.
Keywords: Adsorption, Carbon Nanotubes, Hydralazine, Density Functional Theory
Full-Text [PDF 611 kb]   (67 Downloads)    
Semi-pilot: Survey/Cross Sectional/Descriptive | Subject: Pharmacology
Received: 2021/10/27 | Accepted: 2022/04/10 | Published: 2022/09/19
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Maleki K, Hamedani S. Investigation of hydralazine drug adsorption on functionalized single-walled carbon nanotubes by density functional theory (DFT) method. MEDICAL SCIENCES 2022; 32 (3) :272-280
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Volume 32, Issue 3 (Fall 2022) Back to browse issues page
فصلنامه علوم پزشکی دانشگاه آزاد اسلامی واحد پزشکی تهران Medical Science Journal of Islamic Azad Univesity - Tehran Medical Branch
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