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Iranian Journal of Chemistry and Chemical Engineering، جلد ۴۳، شماره ۲، صفحات ۶۵۲-۶۵۸
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| عنوان فارسی |
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| چکیده فارسی مقاله |
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| کلیدواژه‌های فارسی مقاله |
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| عنوان انگلیسی |
Theoretical Study of Adsorption of Alprazolam on Functionalized Fullerene as a Nano Drug Carrier |
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| چکیده انگلیسی مقاله |
Alprazolam (Alp) is from a class of medications known as benzodiazepine, producing anti-anxiety effects. There are some ways to increase the effectiveness of this medication, one of which is the use of common drugs such as graphene metal oxides and fullerenes. The active chemical sites of alprazolam are of great importance in biological media. The present paper performs a theoretical investigation of the interaction of medication (Alp) and functionalized fullerene (C32) with OH and SH (F-OH and F-SH) as nanocarriers. These interactions are studied by density functional theory (DFT) estimations in the gas phase. Conjugation of alprazolam chemical active sites to each other is carried out considering the functional group position on fullerene (OH & SH). The Fullerene/Alprazolam complexes (F/Alp) showed negative values for adsorption energies, indicating the possibility of the Alp molecule adsorption process on the surface of fullerene energetically. Calculation of the electronic parameters was performed to characterize the molecule reactivity. Based on the obtained results, chemical activity, molecule active sites, and chemical parameters were essential factors in reaction participation. |
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| کلیدواژه‌های انگلیسی مقاله |
DFT,functionalized fullerene (C32),Fullerene,Adsorption,Alprazolam,Nanocarrier |
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| نویسندگان مقاله |
Ala Safamanesh |
Department of Chemistry, Kerman Branch, Islamic Azad University, Kerman, I.R. IRAN
Sayed Ali Ahmadi |
Department of Chemistry, Kerman Branch, Islamic Azad University, Kerman, I.R. IRAN
Enayatollah Sheikhhosseini |
Department of Chemistry, Kerman Branch, Islamic Azad University, Kerman, I.R. IRAN
Dadkhoda Ghazanfari |
Department of Chemistry, Kerman Branch, Islamic Azad University, Kerman, I.R. IRAN
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| نشانی اینترنتی |
https://ijcce.ac.ir/article_707440_b4b5d00eee74e198fea9093af2a853a8.pdf |
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| زبان مقاله منتشر شده |
en |
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