Density functional and molecular docking studies towards investigating the role of single-wall carbon nanotubes as nanocarrier for loading and delivery of pyrazinamide antitubercular drug onto pncA protein

2013 ◽  
Vol 27 (3) ◽  
pp. 257-276 ◽  
Author(s):  
Nabanita Saikia ◽  
Sanchaita Rajkhowa ◽  
Ramesh C. Deka
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Docking ◽  
Density Functional ◽  
Docking Studies ◽  
Single Wall Carbon Nanotubes ◽  
Antitubercular Drug ◽  
Single Wall Carbon ◽  
Molecular Docking Studies

scholarly journals Pt-, Rh-, Ru-, and Cu-Single-Wall Carbon Nanotubes Are Exceptional Candidates for Design of Anti-Viral Surfaces: A Theoretical Study

2020 ◽  
Vol 21 (15) ◽  
pp. 5211 ◽  
Author(s):  
Aref Aasi ◽  
Sadegh Aghaei ◽  
Matthew Moore ◽  
Balaji Panchapakesan
Keyword(s):  
Carbon Nanotubes ◽  
Shelf Life ◽  
Density Functional ◽  
Single Wall Carbon Nanotubes ◽  
Personal Protection Equipment ◽  
Virus Removal ◽  
Single Wall Carbon ◽  
Proper Actions ◽  
Strong Adsorption ◽  
The Density Functional Theory

As SARS-CoV-2 is spreading rapidly around the globe, adopting proper actions for confronting and protecting against this virus is an essential and unmet task. Reactive oxygen species (ROS) promoting molecules such as peroxides are detrimental to many viruses, including coronaviruses. In this paper, metal decorated single-wall carbon nanotubes (SWCNTs) were evaluated for hydrogen peroxide (H2O2) adsorption for potential use for designing viral inactivation surfaces. We employed first-principles methods based on the density functional theory (DFT) to investigate the capture of an individual H2O2 molecule on pristine and metal (Pt, Pd, Ni, Cu, Rh, or Ru) decorated SWCNTs. Although the single H2O2 molecule is weakly physisorbed on pristine SWCNT, a significant improvement on its adsorption energy was found by utilizing metal functionalized SWCNT as the adsorbent. It was revealed that Rh-SWCNT and Ru-SWCNT systems demonstrate outstanding performance for H2O2 adsorption. Furthermore, we discovered through calculations that Pt- and Cu-decorated SWNCT-H2O2 systems show high potential for filters for virus removal and inactivation with a very long shelf-life (2.2 × 1012 and 1.9 × 108 years, respectively). The strong adsorption of metal decorated SWCNTs and the long shelf-life of these nanomaterials suggest they are exceptional candidates for designing personal protection equipment against viruses.

Role of Many Body Shake-Up in Core-Valence-Valence Electron Emission from Single Wall Carbon Nanotubes

2011 ◽  
Vol 11 (10) ◽  
pp. 9143-9152 ◽  
Author(s):  
A. Sindona ◽  
M. Pisarra ◽  
S. Maletta ◽  
M. Commisso ◽  
P. Riccardi ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Electron Emission ◽  
Valence Electron ◽  
Single Wall Carbon Nanotubes ◽  
Many Body ◽  
Single Wall Carbon

Interaction between zigzag single-wall carbon nanotubes and polymers: A density-functional study

2005 ◽  
Vol 122 (21) ◽  
pp. 214710 ◽  
Author(s):  
Mirko Simeoni ◽  
Cinzia De Luca ◽  
Silvia Picozzi ◽  
Sandro Santucci ◽  
Bernard Delley
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional ◽  
Functional Study ◽  
Single Wall Carbon Nanotubes ◽  
Density Functional Study ◽  
Single Wall Carbon
Sign in / Sign up

Export Citation Format

Share Document