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<p><strong>Selenium-capped cyclic peptide nanoparticles for penicillamine drug delivery: A DFT Study</strong></p>

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Title Statement <p><strong>Selenium-capped cyclic peptide nanoparticles for penicillamine drug delivery: A DFT Study</strong></p>
 
Added Entry - Uncontrolled Name moghimi, sara ; Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran
Morsali, Ali ; Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran & Research Center for Animal Development Applied Biology, Mashhad Branch, Islamic Azad University, Mashhad 917568, Iran
Momen Heravi, Mohammad ; Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran
Beyramabadi, S. Ali ; Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran & Research Center for Animal Development Applied Biology, Mashhad Branch, Islamic Azad University, Mashhad 917568, Iran
 
Uncontrolled Index Term Chemistry; Theoretical chemistry; Quantum chemistry; Drug delivery
selenium nanoparticle; cyclic peptide; penicillamine; drug delivery; DFT
 
Summary, etc. <p>Using a model for performance of penicillamine (PCA) anti-cancer drug on selenium-cyclic peptide nanoparticle (CPSeNP), 11 noncovalent configurations have been investigated. Se8 ring model and cyclooctaglycine were used for selenium nanoparticle (SeNP) and cyclic peptide (CP), respectively. Binding energies, quantum molecular descriptors and solvation energies were studied in gas phase and water at M06-2X /6-31G** level of theory. The calculated energies represent the high-energy stability of CPSeNP/PCA 1-11 configurations. Solvation energies showed that drug solubility increases, which is a major factor for their use in drug delivery. Regarding to quantum molecular descriptors such as hardness and electrophilic power, the drug reactivity increases in the vicinity of SeNP. The QTAIM analysis revealed that intramolecular interaction Se-L (L =O, H , S, C , N) plays an important role in the system. Se-L interaction in all configurations is relevant to weak interactions. The configurations that PCA drug is located in parallel with the carrier (CPSeNP) are more stable than penicillamine-CP or penicillamine-SeNP systems.</p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section A (IJCA)
2020-10-05 12:28:46
 
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http://op.niscair.res.in/index.php/IJCA/article/view/23356
 
Data Source Entry Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 59, ##issue.no## 1 (2020): INDIAN JOURNAL OF CHEMISTRY - SECTION A
 
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Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCA/article/download/23356/465473079
http://op.niscair.res.in/index.php/IJCA/article/download/23356/465473081
 
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