基于石墨炔传感顺铂药物的分子建模：通过密度泛函理论进行电子学研究

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

作者信息

Kadhim Mustafa M, Taha Ali, Mahal Raffah Khamis, Hachim Safa K, Abdullaha Sallal Ahmed, Rheima Ahmed Mahdi

机构信息

Department of Dentistry, Kut University College, Kut, Wasit, 52001, Iraq.

Pharmacy College, Al-Farahidi University, Baghdad, 10022, Iraq.

出版信息

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

DOI:10.1007/s00894-023-05511-w

PMID:37016077

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%.

摘要

背景

通过第一性原理计算，我们研究了石墨二炔纳米片（GDY）及其硅掺杂对应物Si-GDY的电子性质。以吸附能、电荷转移和电导率变化为指标，研究了GDY和Si-GDY片材表面对顺铂（CP）药物的吸附情况。根据这项研究，纯GDY对CP的亲和力很小。CP吸附后，GDY表面带宽能量仅改变了7.83%。Si-GDY上的CP气态能量值为-18.75千卡/摩尔，水相能量值为-49.39千卡/摩尔。