DFT study of therapeutic potential of graphitic carbon nitride (g-C3N4) as a new drug delivery system for carboplatin to treat cancer

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

“… 54 The adsorption energy is a relevant and vital parameter for determining the interactions between the various species involved in the complex creation process, for the adsorption of HPT drug on the surface of GRP, the adsorption energy of complex computed, which is represented by “ E ad ” in eqn (1) . 55 E ad = E HPT@GRP − ( E GRP + E HPT ) E HPT@GRP represents the HPT@GRP complex free energy produced between the GRP and the HPT medication, and E GRP and E HPT are the GRP and HPT molecules energies, respectively. For E ad calculations, we used single point energies.…”

A Comprehensive Review on Graphitic Carbon Nitride for Carbon Dioxide Photoreduction

“…[120] In the same way that all C atoms in graphene are sp 2 hybridized, both N and C atoms in g-C 3 N 4 are also sp 2 hybridized, allowing the delocalized π-electron clouds to float above the 2D layers of the structure. [121,122] In 3D bulk g-C 3 N 4 , the 2D sheets of g-C 3 N 4 are piled on top of each other with the help of Van der Waals bonding. [123] Neutron diffraction and powder X-ray diffraction approaches were used to examine the 3D structure of g-C 3 N 4 .…”

“…[ 120 ] In the same way that all C atoms in graphene are sp 2 hybridized, both N and C atoms in g‐C 3 N 4 are also sp 2 hybridized, allowing the delocalized π‐electron clouds to float above the 2D layers of the structure. [ 121,122 ]…”

Enhanced performance of hydroxyl and cyano group functionalized graphitic carbon nitride for efficient removal of crystal violet and methylene blue from wastewater

“…Recently, graphitic carbon nitride (g-CN), a novel attractive 2D carbon-based adsorbent that can be prepared on a large scale by a facile thermal pyrolysis method from inexpensive precursors such as thiourea, urea, thiocyanate, and melamine 14,20,21 . In addition, graphitic carbon nitride is a promising material with broad applications in adsorption 14 , sensing 22 , catalysis 23 , bioimaging 22 , and drug delivery 24 due to its high nitrogen functional groups (NH, C]N, NH 2 ) 14,25,26 . However, it has high chemical stability, excellent biocompatibility, nontoxicity and excellent optical properties; it has some drawbacks, such as poor surface area, limited adsorption capacity, and low absorption of visible light.…”