Therapeutic potential of C2N as targeted drug delivery system for fluorouracil and nitrosourea to treat cancer: a theoretical study

B- and Al-Doped Porous 2D Covalent Organic Frameworks as Nanocarriers for Biguanides and Metformin Drugs

“…The values of interaction energies show that both drugs have sufficiently high stability with the surface. The interaction of nitrosourea is slightly stronger than that of fluorouracil according to Lui et al and Ahsan et al. with interaction energies of −20.6 kcal/mol and −20.3 kcal/mol, respectively, for the delivery of fluorouracil and nitrosourea on C2N surface (see Table ).…”

“…For this purpose, this method has been found to be effective in predicting the potentials of COFs. Ahsan et al studied the potential of C 2 N for the delivery of anticancer drug fluorouracil and nitrosoureas using DFT and confirmed that both drugs can be easily delivered to their target sites based on their electronic and structural properties . Esrafili and Nurazar studied the adsorption and decomposition of methylamine (CH 3 NH 2 ) on the surface of a B 12 N 12 nanocage .…”

“…Ahsan et al studied the potential of C 2 N for the delivery of anticancer drug fluorouracil and nitrosoureas using DFT and confirmed that both drugs can be easily delivered to their target sites based on their electronic and structural properties. 19 Esrafili and Nurazar studied the adsorption and decomposition of methylamine (CH 3 NH 2 ) on the surface of a B 12 N 12 nanocage. 20 Hashemzadeh and Raissi calculated the energy of interaction for a 5-Fu drug using COF values ranging from −14.497 to −50.225 kJ/mol.…”

Two-dimensionalcovalent triazine frameworks as superior nanocarriers for the delivery of thioguanine anti-cancer drugs: a periodic DFT study

“…Theoretical calculations substantially contribute to the delivery of various types of drugs on different systems. 44–46…”

“…Theoretical calculations substantially contribute to the delivery of various types of drugs on different systems. [44][45][46] Two-dimensional nanosheets like covalent triazine-based frameworks (CTFs) as new porous organic nanostructures with high performance [47][48][49] have been recently noticed by researchers. The unique properties of the CTF nanosheet include: high surface-to-volume ratio, a homogeneous porous structure, rich nitrogen content, p-conjugated bond, spongy, extraordinary thermal/ chemical stability, and convenient synthesis procedures.…”