V-series nerve agents are very lethal to health and cause the inactivation of acetylcholinesterase which leads to neuromuscular paralysis and, finally, death. Therefore, rapid detection and elimination of V-series nerve agents are very important. Herein, we have carried out a theoretical investigation of carbon nitride quantum dots (C₂N) as an electrochemical sensor for the detection of V-series nerve agents, including VX, VS, VE, VG, and VM. Adsorption of V-series nerve agents on C₂N quantum dots is explored at M05-2X/6-31++G(d,p) level of theory. The level of theory chosen is quite adequate in systems describing non-bonding interactions. The adsorption behavior of nerve agents is characterized by interaction energy, non-covalent interaction (NCI), Bader’s quantum theory of atoms in molecules (QTAIM), frontier molecular orbital (FMO), electron density difference (EDD), and charge transfer analysis. The computed adsorption energies of the studied complexes are in the range of −12.93 to −17.81 kcal/mol, which indicates the nerve agents are physiosorbed onto C₂N surface through non-covalent interactions. The non-covalent interactions between V-series and C₂N are confirmed through NCI and QTAIM analysis. EDD analysis is carried out to understand electron density shifting, which is further validated by natural bond orbital (NBO) analysis. FMO analysis is used to estimate the changes in energy gap of C₂N on complexation through HOMO-LUMO energies. These findings suggest that C₂N surface is highly selective toward VX, and it might be a promising candidate for the detection of V-series nerve agents.

The development of effective drug delivery vehicles is essential for the targeted administration and/or controlled release of drugs. Using first-principles calculations, the potential of alkali metal (AM = Li, Na, and K) decorated C₆₀ fullerenes for delivery of 5-fluorouracil (5FU) is explored. The adsorption energies of the 5FU on a single AM atom decorated C₆₀ are −19.33, −16.58, and −14.07 kcal mol⁻¹ for AM = Li, Na, and K, respectively. The results, on the other hand, show that up to 12 Li and 6 Na or K atoms can be anchored on the exterior surface of the C₆₀ fullerene simultaneously, each of which can interact with a 5FU molecule. Because of the moderate adsorption energies and charge-transfer values, the 5FU can be simply separated from the fullerene at ambient temperature. Furthermore, the results show that the 5FU may be easily protonated in the target cancerous tissues, which facilitates the release of the drug from the fullerene. The inclusion of solvent effects tends to decrease the 5FU adsorption energies in all 5FU-fullerene complexes. This is the first report on the high capability of AM decorated fullerenes for delivery of multiple 5FU molecules utilizing a C₆₀ host molecule.

Advanced anodic SnO₂ nanoporous structures decorated with Cu₂O nanoparticles (NPs) were employed for creatinine detection. Anodization of electropolished Sn sheets in 0.3 M aqueous oxalic acid electrolyte under continuous stirring produced complete open top, crack-free, and smooth SnO₂ nanoporous structures. Structural analyses confirm the high purity of rutile SnO₂ with successful functionalization of Cu₂O NPs. Morphological studies revealed the formation of self-organized and highly-ordered SnO₂ nanopores, homogeneously decorated with Cu₂O NPs. The average diameter of nanopores is ∼35 nm, while the average Cu₂O particle size is ∼23 nm. Density functional theory results showed that SnO₂@Cu₂O hybrid nanostructures are energetically favorable for creatinine detection. The hybrid nanostructure electrode exhibited an ultra-high sensitivity of around 24343 μA mM^-1 cm^-2 with an extremely lower detection limit of ∼0.0023 μM, a fast response time (less than 2 s), and wide linear detection ranges of 2.5-45 μM and 100 μM to 15 mM toward creatinine. This is ascribed to the creation of highly active surface sites as a result of Cu₂O NP functionalization, SnO₂ band gap diminution, and the formation of heterojunction and Cu(1)/Cu(ll)-creatinine complexes through secondary amines which occur in the creatinine structure. The real-time analysis of creatinine in blood serum by the fabricated electrode evinces the practicability and accuracy of the biosensor with reference to the commercially existing creatinine sensor. The proposed biosensor demonstrated excellent stability, reproducibility, and selectivity, which reflects that the SnO₂@Cu₂O nanostructure is a promising candidate for the non-enzymatic detection of creatinine.