Flutamide drug interaction studies on graphdiyne nanotube - A first-principles study

被引：27
|
作者：
Nagarajan, V [1 ]
Chandiramouli, R. [1 ]
机构：
[1] SASTRA Deemed Univ, Sch Elect & Elect Engn, Tirumalaisamudram 613401, Thanjavur, India
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2019年 / 1167卷
关键词：
Graphdiyne; Nanotube; Flutamide; Adsorption; Electrophilicity; ANTICANCER DRUG; GRAPHENE OXIDE; ELECTRONIC-PROPERTIES; CARBON NANOTUBES; NH3; ADSORPTION; DELIVERY; DFT; SENSOR; SINGLE; AL;
D O I：
10.1016/j.comptc.2019.112590
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：
We report graphdiyne nanotube (Gdn-NT) as a drug carrier for flutamide (FLU) drug to the infected target cell, which is used to cure prostate cancer. In the present research work, first-principles studies were carried out for exploring the charge transfer, band gap, adsorption energy, and average band gap changes; upon interaction of FLU on Gdn-NT. In particular, we studied the solvent effect upon FLU adsorbed Gdn-NT in the report. These important parameters provide the perception of the interaction of the FLU drug onto Gdn-NT, and the favorable interaction sites of FLU on Gdn-NT are also studied. The novel aspects of the proposed work are to study the structural stability of Gdn-NT and adsorption behavior of FLU onto Gdn-NT by increasing the tube diameter. The results of the study recommend the use of Gdn-NT as a drug-delivery vehicle for FLU drug.
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页数：8
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