A DFT investigation on theranostic potential of alkaline earth metal doped phosphorenes for ifosfamide anti-cancer drug

Investigating the drug carrying ability of Al and Ga doped B12N12 nanocages for 5-fluorouracil based on DFT

“…81 In addition, Δ 2 ρ (BCP) > 0.1 is the ionic bond, Δ 2 ρ (BCP) ≈ 0.1 is the covalent bond, and Δ 2 ρ (BCP) ≦ 0.01 is the van der Waals and HB; | V ( r )|/ G ( r ) < 1, 1 < | V ( r )|/ G ( r ) > 2, and | V ( r )|/ G ( r ) > 2 represent the non-covalent, weakly covalent, and covalent interactions, respectively. 82 As can be seen from Fig. 5, there are two types of interactions between the 5Fu drug and MB11N12 nanocages, one is O–Al and O–Ga ionic bonds and the other is O–B and N–H covalent bonds.…”

“…represent the non-covalent, weakly covalent, and covalent interactions, respectively. 82 As can be seen from Fig. 5, there are two types of interactions between the 5Fu drug and MB11N12 nanocages, one is O-Al and O-Ga ionic bonds and the other is O-B and N-H covalent bonds.…”

Elucidating the adsorption of 2-Mercaptopyridine drug on the aluminum phosphide (Al12P12) nanocage: A DFT study

“…The optimized monomers are displayed in Fig. 1 , as previously recommended in the literature [ 50 ]. ESP surface was investigated by generating maps of MEP and extracting the maximum and minimum electrostatic potential ( V s,max and V s,min , respectively) values.…”

Exploring the potential of single-metals (Cu, Ni, Zn) decorated Al12N12 nanostructures as sensors for flutamide anticancer drug

“…In this study, we conducted DFT calculations to explore the electronic properties of an absorbent molecule following drug absorption. Understanding the reactivity, conductivity, and stability of the materials is crucial for designing efficient drug sensors and drug delivery systems [ 61 ]. One key parameter we examined is the HOMO-LUMO energy gap, often referred to as the energy gap, which plays a vital role in determining the conducting potential of an electrochemical sensor material.…”