Computational chemistry approach based on density functional theory (DFT) was utilized to
investigate the interaction, adsorption behaviour, electronic and structural properties of …

This research deals with the interaction of a synthetic bio-relevant drug-molecule with
fullerene like nanocages specifically C 24 and B 12 N 12 to explore their potential as carrier …

In this study, it is attempted to scrutinize the noncovalent interaction and two mechanisms of
covalent between Flutamide anti-cancer drug (FLU) and functionalized carbon nanotubes (f …

The application of nanomaterials as drug delivery vehicles for a vast number of anticancer
drugs to reduce their severe adverse effects by transporting them into the targeted tumour …

In this work, interaction and bond properties of anticancer drug doxorubicin (DOX), armchair
single-walled carbon nanotube (SWCNT), and hydroxyl-and carboxyl-functionalized …

Ibuprofen (IBP) is known as a widely prescribed drug for its non-steroidal, anti-inflammatory,
analgesic, and antipyretic effects. Carbon nanotubes and fullerenes are the novel elements …

The boron nitride fullerenes (BNFs) nanostructures which are chemically stable and
noncytotoxic in human bodies, are ideal for the delivery of various drugs. In this study …

The present study focuses on the prediction and investigation of binding properties of
penicillamine with pure (5, 5) single-walled carbon nanotube (SWCNT) and functionalized …

The chlormethine (CM) drug adsorption on C24, B12C6N6 and B12N12 nanocages has
been investigated by using density functional theory at B3LYP/6-31G (d, p) method. Also, the …

DFT calculations at the B3LYP/6-311G* level were used to study 5-Fluoro-2-Oxo-1H-
Pyrazine-3-Carboxamide (OPC) adsorption onto four X 12 Y 12 fullerene-like nanocages …