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:: Volume 30, Issue 3 (Fall 2020) ::
MEDICAL SCIENCES 2020, 30(3): 227-236 Back to browse issues page
Separation of ibuprofen drugs enantiomers by using chiral carbon nanotube with molecular dynamics simulation
Melahatsadat Rasoolidanesh1 , Masoud Darvish Ganji 2
1- Department of Nanochemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran
2- Department of Chemistry, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran , Ganji_md@yahoo.com
Abstract:   (589 Views)
Background: The separation of drug enantiomers in the pharmaceutical industry is of great importance since most organic compounds are chiral. The main purpose of this study was to calculate the binding energy of ibuprofen isomers interacting with the CNT, according to various adsorption configurations. Moreover, we have evaluated the performance of (16.4) chiral carbon nanotube for separation of ibuprofen enantiomers. Also, the interaction between R- and S-isomers of ibuprofen with the outer surface and internal sidewall of chiral CNT was investigated.
Materials and methods: The performance of (16.4) carbon nanotube has been evaluated for separation of ibuprofen enantiomers using molecular dynamics simulation. Quantum computations were also utilized, optimizing the molecular structure of the drug and the amount of charge of each atom in the ibuprofen enantiomers.
Results: The energy difference between the left and right-handed enantiomers inside the (16.4) carbon nanotube was equal to 0.5 eV (11.5 kcal/mol), while the adsorbed enantiomers on the outer surface of nanotube did not differ in energy.
Conclusion: The results of this study showed that there was a sufficient difference between the adsorption energy of the enantiomers adsorbed inside the (16.4) chiral carbon nanotube; therefore we can anticipate this nanotube will work effectively in the process of separating drug enantiomers.
Keywords: Ibuprofen, Carbon nanotube, Chirality, Enantioseparation, Molecular dynamics simulation
Full-Text [PDF 691 kb]   (436 Downloads)    
Semi-pilot: Experimental | Subject: Chemistry
Received: 2019/04/13 | Accepted: 2019/07/2 | Published: 2020/09/20
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Rasoolidanesh M, Darvish Ganji M. Separation of ibuprofen drugs enantiomers by using chiral carbon nanotube with molecular dynamics simulation. MEDICAL SCIENCES. 2020; 30 (3) :227-236
URL: http://tmuj.iautmu.ac.ir/article-1-1805-en.html

Volume 30, Issue 3 (Fall 2020) 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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