Density functional theory study towards capability of Ga-doped boron nitride nanosheet as a nanocarrier for 3-allyl-2 selenohydantoin anticancer drug delivery

2021 ◽  
Vol 126 ◽  
pp. 114437
Author(s):  
Morteza Rouhani
Keyword(s):  
Drug Delivery ◽  
Density Functional Theory ◽  
Boron Nitride ◽  
Anticancer Drug ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Anticancer Drug Delivery ◽  
Boron Nitride Nanosheet

A density functional theory study on CO2 capture and activation by graphene-like boron nitride with boron vacancy

2011 ◽  
Vol 175 (1) ◽  
pp. 271-275 ◽  
Author(s):  
Yan Jiao ◽  
Aijun Du ◽  
Zhonghua Zhu ◽  
Victor Rudolph ◽  
Gao Qing (Max) Lu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Co2 Capture ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Interaction of a conical carbon scaffold with the thio-substituted model of fluorouracil towards approaching the drug delivery purposes

2022 ◽  
pp. 1-11
Author(s):  
Mohammad Hasan Kamel Attar Kar ◽  
Mohammad Yousefi
Keyword(s):  
Drug Delivery ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Anticancer Drug ◽  
Density Functional ◽  
Molecular Orbitals ◽  
Functional Theory ◽  
Medium Strength ◽  
Dual Functions

A representative FeN4-doped conical carbon (C) scaffold was investigated for participating in interactions with the thio-substituted fluorouracil (SFU) anticancer drug by performing density functional theory (DFT) calculations. In this regard, all possible relaxation configurations of SFU at the doped tip of C scaffold were examined, in which three models were obtained including one horizontal relaxation configuration (FC1) and two vertical relaxation configurations (FC2 and FC3). The results indicate the highest stability and strength for FC1 model. Examining formations and strengths of interactions showed two medium strength interactions in each of FC1, FC2, and FC3 models. Moreover, the evaluated electronic molecular orbitals features indicated availability of sensor function for the proposed C scaffold towards the interacting SFU substance. As a consequence, the models were determined to work in dual functions of sensor and carrier towards drug delivery purpose of SFU anticancer drug.

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