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.
引用
收藏
页数：8
相关论文
共 50 条
  • [31] Carbon nanobuds based on carbon nanotube caps: a first-principles study
    Choi, Ji I. L.
    Kim, Hyo Seok
    Kim, Han Seul
    Lee, Ga In
    Kang, Jeung Ku
    Kim, Yong-Hoon
    NANOSCALE, 2016, 8 (04) : 2343 - 2349
  • [32] First-principles study of Li-intercalated carbon nanotube ropes
    Zhao, J
    Buldum, A
    Han, J
    Lu, JP
    PHYSICAL REVIEW LETTERS, 2000, 85 (08) : 1706 - 1709
  • [33] First-principles study of transport of V doped boron nitride nanotube
    Yao, K. L.
    Min, Y.
    Liu, Z. L.
    Cheng, H. G.
    Zhu, S. C.
    Gao, G. Y.
    PHYSICS LETTERS A, 2008, 372 (34) : 5609 - 5613
  • [34] Improving the Electrical Conductivity of Carbon Nanotube Networks: A First-Principles Study
    Li, Elise Y.
    Marzari, Nicola
    ACS NANO, 2011, 5 (12) : 9726 - 9736
  • [35] Bandgap closure of a flattened semiconductor carbon nanotube: A first-principles study
    Mazzoni, MSC
    Chacham, H
    APPLIED PHYSICS LETTERS, 2000, 76 (12) : 1561 - 1563
  • [36] Single boron modulated graphdiyne nanosheets for efficient electrochemical nitrogen fixation: a first-principles study
    Fu, Cheng
    Li, Yafei
    Wei, Haiyan
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2022, 24 (33) : 19817 - 19826
  • [37] First-Principles Study on the Single Ir Atom Embedded Graphdiyne: An Efficient Catalyst for CO Oxidation
    Xu, Guoliang
    Wang, Ran
    Ding, Yingchun
    Lu, Zhansheng
    Ma, Dongwei
    Yang, Zongxian
    JOURNAL OF PHYSICAL CHEMISTRY C, 2018, 122 (41): : 23481 - 23492
  • [38] Investigation of NH3 adsorption behavior on graphdiyne nanosheet and nanotubes: A first-principles study
    Nagarajan, V.
    Chandiramouli, R.
    JOURNAL OF MOLECULAR LIQUIDS, 2018, 249 : 24 - 32
  • [39] Adsorption, diffusion and aggregation of Ir atoms on graphdiyne: a first-principles investigation
    Liu, Xin
    Xu, Meng
    Han, Yu
    Meng, Changgong
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2020, 22 (44) : 25841 - 25847
  • [40] High sensitivity of graphdiyne nanoflake toward detection of phosgene, thiophosgene and phosogenoxime; a first-principles study
    Khan, Sidra
    Sajid, Hasnain
    Ayub, Khurshid
    Mahmood, Tariq
    JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2020, 100
12345