An Iron-enhanced nanocone assisted drug delivery of Aspirin: DFT assessments
Publish place: International Journal of Nano Dimension، Vol: 14، Issue: 4
Publish Year: 1402
نوع سند: مقاله ژورنالی
زبان: English
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شناسه ملی سند علمی:
JR_IJND-14-4_005
تاریخ نمایه سازی: 5 اسفند 1402
Abstract:
By the importance of customizing appropriate carriers for the specific drugs to approach a successful drug delivery process, the drug delivery of aspirin (ASP) was assessed by the assistance of an iron-enhanced nanocone (FCONE), using density functional theory (DFT) calculations. ASP, CONE, and FCONE models were optimized to be prepared for involving in bimolecular interactions to form ASP@CONE and ASP@FCONE complexes along with re-optimization calculations and vibrational frequency confirmations. Benefits of the enhanced FCONE model were seen for better interacting with the ASP counterpart comparing with the CONE and ASP interactions within the evaluated values of -۲۶.۳۵ and -۱۰.۰۷ kcal/mol for the corrected binding energies to yield a meaningful “recovery time” term. Additionally, the electronic molecular orbital features showed a priority for a better detection of ASP counterpart by the FCONE, in which the variations of energy gap values yielded a meaningful “conductance rate” especially for the ASP@FCONE complex. As a consequence, the recognized models of ASP@CONE and ASP@FCONE complexes were learned by a better advantage of enhanced FCONE model to be worked a s better proposed carrier for the ASP drug delivery process.
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Authors
Ali Ghasemi Gol
Department of Chemistry, Buinzahra Branch, Islamic Azad University, Buinzahra, Iran
Jafar Akbari
Department of Chemistry, Buinzahra Branch, Islamic Azad University, Buinzahra, Iran
Mehdi Khalaj
Department of Chemistry, Buinzahra Branch, Islamic Azad University, Buinzahra, Iran
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