Delivery of tioguanine anticancer drug by Fe-doped fullerene cage: DFT evaluation of electronic and structural features

被引：8

作者：

Mahdinia, Saeideh ^{[1
]}

Hajali, Narjes ^{[2
]}

Zarifi, Kosar ^{[3
]}

Moradi, Zahra ^{[4
]}

Alipourfard, Iraj ^{[5
]}

机构：

[1] Bu Ali Sina Univ, Fac Chem, Hamadan, Iran

[2] Islamic Azad Univ, Cent Tehran Branch, Dept Chem, Tehran, Iran

[3] Islamic Azad Univ, Sci & Res Branch, Dept Chem Engn, Tehran, Iran

[4] Shahid Beheshti Univ Med Sci, Dept Pharmaceut, Fac Pharm, Tehran, Iran

[5] Univ Silesia, Inst Biol Biotechnol & Environm Protect, Fac Nat Sci, Katowice, Poland

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2021年 / 1204卷

关键词：

Drug delivery; Tioguanine; Fullerene; DFT; Adsorption; Anticancer; DESIGN; GAS;

D O I：

10.1016/j.comptc.2021.113401

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The advantage of employing a model of iron (Fe)-doped carbon-20 fullerene cage (C) for delivery of tioguanine (TG) anticancer drug was investigated in this work by performing density functional theory (DFT) calculations. The models were optimized and corresponding electronic and structural features were evaluated to analyze the model systems of this work. Based on examining relaxation of TG at the C surface, two configurations of TG@C1 and TG@C2 were obtained regarding the orientation of sulfur-mediated TG from six-member ring or fivemember ring towards the Fe-doped region of C surface. The calculations indicated that both models could be stabilized with more favorable features in energy and molecular orbitals for TG@C2 model than TG@C1 model. Further analyses of molecular orbital features also indicated mechanism of bimolecular formations. Additionally, the calculated atomic quadrupole coupling constants (QCC) approved achievements of molecular features to recognize TG@C2 as more favorable model for proposing for further investigations.

引用

页数：6

共 44 条

[1] DFT Studies of Graphene-Functionalised Derivatives of Capecitabine [J].