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

作者：Saikia Nabanita; Deka Ramesh C^*

来源：Structural Chemistry, 2014, 25(2): 593-605.

DOI：10.1007/s11224-013-0327-9

• Carbon nanotubes
• DFT
• N doping
• Electronic properties
• Antitubercular drugs

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.

• 出版日期2014-4