NDLI: Adsorption of isoniazid and pyrazinamide drug molecules onto nitrogen-doped single-wall carbon nanotubes: an ab initio study

Content Provider	SpringerLink
Author	Saikia, Nabanita Deka, Ramesh C.
Copyright Year	2013
Abstract	The noncovalent functionalizations of isoniazid (INH) and pyrazinamide (PZA) antitubercular drugs adsorbed onto perfect and N-doped (6,6) and (10,0) single-wall carbon nanotubes (SWCNTs) have been studied using density functional theory (DFT). The binding energies (B.Es), electronic properties, and nature of interaction for the two nanotube model systems have been compared for both periodic and cluster models. The variations in energy values with distance at the DFT/LDA and DFT/GGA levels of calculation can help in correlating the weak noncovalent functionalization governed by the Lennard-Jones type of interactions. The two molecules exhibit a similar pattern of adsorption onto the nanotube sidewall for periodic and cluster models; however, the B.E. values are comparatively higher for the periodic model counterparts. The negative B.E. values suggest the thermodynamic favorability toward the adsorption and presence of N dopant atom facilitates in better drug binding with the tube sidewall. The frontier orbital analysis and global reactivity descriptors before and after functionalization of INH and PZA onto the SWCNTs corresponding to cluster models are compared and the results analyzed. At a theoretical level of understanding through this study we focus that N ad atom doping onto SWCNTs facilitate in enhancing the reactivity of pristine nanotubes toward drug binding thereby modulating its electronic properties and influencing the adsorption.
Starting Page	593
Ending Page	605
Page Count	13
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	25
Issue Number	2
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2013-08-21
Publisher Place	Boston
Access Restriction	Subscribed
Subject Keyword	Carbon nanotubes DFT N doping Electronic properties Antitubercular drugs Computer Applications in Chemistry Physical Chemistry Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Condensed Matter Physics Physical and Theoretical Chemistry

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