Investigating the absorption properties of Temodal drug on functionalized fullerene as an anticancer drug carrier using quantum chemical calculations

Document Type : Original Article

Authors
sayed ali ahmadi 1
moslem malekshahi 2
1 Department of Chemistry, Kerman Branch, Islamic Azad University, Kerman, Iran
2 Department of Physics, Kerman Branch, Islamic Azad University, Kerman, Iran
Abstract
A theoretical investigation of the adsorption capabilities of Temodal on fullerene functionalized with hydroxy group (C60-OH) for suitable drug delivery systems was carried out using DFT simulations. The aim of the research is to evaluate the effectiveness of functionalized fullerene in increasing its stability and efficiency in modal drug delivery. Temodal, also known as temozolamide, is a drug used to treat many cancers, including stomach, colon, and breast cancer. Fullerene has remarkable properties such as high stability, which can be used as a drug carrier in targeted drug delivery systems. This study focused on the characteristics of the combination of Temodal with fullerene, which can have a good effect on the drug's anticancer effects. Based on this, the temodal adsorption reaction on C60-OH was carried out using DFT using the B3LYP/6-311+G method and calculating the adsorption energy. The HOMO (-9.816 eV) and LUMO (1.042 eV) energy level data show eight regions for the modal, confirming that it is thermodynamically stable. Finally, the interaction of Temodal with functionalized fullerene was investigated and the reduction of chemical potential in the combination of Temodal with C60-OH fullerene showed better reactivity.
Keywords
DFT
Temodal
C60
Bucky ball
Reactivity
Subjects
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  • Receive Date 22 February 2024
  • Revise Date 13 March 2024
  • Accept Date 22 April 2024