DFT analyses of diamond-assisted paclitaxel anticancer conjugations and evaluating their features regarding the nano-based drug delivery approach

Authors

• Newsha Saeedi ¹
• Ebrahim Balali * ²

1. Department of Biology, Science and Research Branch, Islamic Azad University, Tehran, Iran.
2. Department of Organic Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran.

Abstract

Conjugations of a diamond (Diam) nanoflake and the paclitaxel (PTX) anticancer were investigated by analyzing the structural and electronic specifications obtained by density functional theory (DFT) regarding the nano-based drug delivery approach. The results indicated the formation of two physically interacting PTX@Diam conjugations; C1 and C2 with the strength values of -9.96 and -25.28 kcal/mol, respectively. The analyses of featured properties indicated an organizing role of Diam nanoflake for the next behaviors of PTX drug especially in the C2 conjugation. The localizations of all molecular orbital patterns were found at the surface of Diam nanoflake in both of C1 and C2 indicating its dominant role for managing the electronic behaviors. Additionally, chemical potential (-4.14 eV) of PTX was found better in C2 with a so much likely chemical potential (-4.28 eV) to the isolated PTX substance. Hereby, an enhanced PTX@Diam conjugated system was propped by this work regarding the nano-based drug delivery developmental approach.

Graphical Abstract

Keywords

• Drug delivery
• Nanocomposite
• Anticancer
• Computations
• Interactions

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