The potential application of single-wall carbon nanotubes (SWCNTs), graphene, graphene oxide, doped nanomaterials and its prototypes in tuberculosis and cancer chemotherapy was investigated using density functional theory (DFT), molecular docking and molecular dynamics (MD) simulation methods. The experimental approaches to covalent and noncovalent functionalization of nanomaterials was considered for co-tethering chemotherapeutic drugs via π-π stacking along the sidewall and endohedral filling within the SWCNTs. The study provided atomistic insights on the structural stability, and electronic properties of functionalized bioconjugates in terms of band structures, density of states, charge transfer and electronic charge density. The molecular docking and MD simulations facilitated in understanding the nature of interaction and molecular recognition of the bioconjugates for controlled mediated drug delivery applications.

Selected Publications:

Nabanita Saikia and Ramesh C. Deka, Chem. Phys. Lett., 2010, 500, 65-70.

Nabanita Saikia, Anupam N. Jha and Ramesh C. Deka, J. Phys. Chem. Lett., 2013, 4, 4126-4132.

Nabanita Saikia, Sanchaita Rajkhowa and Ramesh C. Deka, J. Comput. Aided. Mol. Des., 2013, 27, 257-276.