Therapeutic potential of graphyne as a new drug-delivery system for daunorubicin to treat cancer: A DFT study

Silver cluster doped graphyne (GY) with outstanding non-linear optical properties

“…The NCI assessment gives valuable information regarding a molecule's non-covalent interactions. 53 NCI plot can distinguish between the molecular areas with weak interactions and those with strong directional attractions associated with localised atom–atom linkages. 54 Fig.…”

Controlled supramolecular interaction to enhance the bioavailability of hesperetin to targeted cancer cells through graphyne: a comprehensive in silico study

“…The complex's intermolecular charge transfer between HPT and GRP depends on the HOMO–LUMO energy gap. 31 The addition of molecular energy levels in the HPT@GRP-complex MOs by the fragment orbital of HPT and GRP lower the energy gap and facilitate the charge transfer in fragments of the HPT@GRP complex. The orbital contributions from HPT and GRP for the complex formation were represented by plotting a CDA diagram of a complex molecule, as illustrated in Fig.…”

“… 21–23 An emerging generation of nanocarrier is 2D nanomaterials, such as tungsten diselenide 24 (WSe 2 ), silicene, 25 germanene, 26 molybdenum disulfide 27 (MoS 2 ), bismuth selenide 28 (Bi 2 Se 3 ), manganese dioxide, 29 transition metal di-chalcogenides (TMDs), hexagonal boron nitride 30 (h-BN), and GRP are some important nanocarriers due to their specified and unique physicochemical properties. 31–34 GRP created a honeycomb 2D crystal lattice structure in which all carbon atoms are sp 2 hybridized, leading to incredible mechanical and electrical performance is commonly used in optoelectronic devices, in a solar cell as photoconductive material, in drug delivery, and medical imaging due to the presence of good surface reactivity and free π electrons. 35 The free surface π electrons are efficient for π–π interaction, electrostatic or hydrophobic interaction with poor soluble drug, and noncovalent interaction in drug delivery system.…”

Molecular Simulation Study on Electronic Property and Thermal Conductivity of Graphyne/Polypyrrole Composite

“…Graphyne (GY) has received much attention in recent decades due to its high conjugated property, superior charge transfer, and electron transport features, which involves a wide range of energy conversion and storage applications. [1][2][3] It contains drug design, [4] photo catalysis, [5] water desalination, [6,7] Polymer solar cells and so on. [8] In 2010, the successful syntheses of large-scale 𝛾-graphdiyne on the surface of Cu promoted the further research on graphyne.…”