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. 2023 Apr 5;29(5):129.
doi: 10.1007/s00894-023-05511-w.

Molecular modeling for sensing of cisplatin drug by graphdiyne: electronic study via DFT

Mustafa M Kadhim  1 , Ali Taha  2 , Raffah Khamis Mahal  3 , Safa K Hachim  4   5 , Sallal Ahmed Abdullaha  6 , Ahmed Mahdi Rheima  7
Affiliations

Molecular modeling for sensing of cisplatin drug by graphdiyne: electronic study via DFT

Mustafa M Kadhim et al. J Mol Model. .

Abstract

Context: By utilizing first-principles calculations, we studied the electronic properties of graphdiyne nanosheet (GDY) and its Si-doped counterpart, Si-GDY. Both GDY and Si-GDY sheet surfaces were examined for the drug cisplatin (CP) adsorption using adsorption energy, charge transfer, and changes in electrical conductivity as indicators. Pure GDY has little affinity for CP, according to this study. Only 7.83% of the GDY surface's bandwidth energy changed after CP adsorption. CP on Si-GDY has a gaseous energy value of -18.75 kcal/mol and an aqueous energy value of - 49.39 kcal/mol.

Methods: The prescribed medications' water-phase solubility is determined by their solvation energy value. These charges are transferred between CP and the Si-GDY sheet, which is extremely positively charged, and this gives CP the necessary binding energy. After CP adsorption, electrical conductivity of Si-GDY increased by approximately 19.01%.

Keywords: Adsorption; Cisplatin; Conductivity; Solubility.

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