Si-Doped single-walled carbon nanotubes interacting with isoniazid-a density functional and molecular docking study

Abstract

The interaction of antitubercular drug isoniazid (INH), with pristine and Si-doped (5,5) and (9,0) single-walled carbon nanotubes (SWNTs) have been reported. The introduction of Si-dopant facilitates adsorption of INH on the otherwise inert nanotubes, as observed from adsorption energies, charge transfer, and global reactivity descriptor values. Compared to covalent functionalization, noncovalent functionalization is more facile and proffers greater mobility for INH with the tube sidewall, and parallel adsorption of INH exhibits enhanced charge transfer compared to perpendicular orientation of adsorption. Docking studies on INH, and INH-functionalized SWNTs with wild and mutant types of InhA protein, provide valuable insights on INH drug delivery aspects mediated by SWNTs.