Toxicity in drug includes target toxicity, immune hypersensitivity and off target toxicity. Recently, advances in nanotechnology in the areas of drug delivery have help reduce toxicity and enhance drug solubility and deliver drugs to target sites more efficiently. In this study, we present a novel heteroatom functionalized quantum dot (QD-NBC and QD-NBS) as an effective drug delivery system for isoniazid. The said QD has been computationally modeled to assess its effectiveness in delivering isoniazid to desired target. Density functional theory (DFT) calculations were performed on the QD at the B3LYP/6-311+G(d, p) level to assess its stability through the natural bond orbital (NBO) calculations, and frontier molecular orbital (FMO) before and after interaction with isoniazid drug to understand any change in molecular behavior of the surface. Appropriate intermolecular interactions between the QD and the drug were computed through the Quantum theory of atoms in molecules (QTAIM) and Non-covalent interaction to assess the various binding mechanism and possible interactions resulting to the effective delivery of the drug target. To understand and accurately appraise the binding energy of adsorption, DFT calculations were performed with different functionals (B3LYP, CAM-B3LYP, PBEPBE, GD3BJ & WB97XD/6-311+G (d, p)). The results from DFT calculations point the functionalized QDs to be stable with appreciable energy gap suitable for delivery purposes. The adsorption energy of the drug target with the QD is in the range of -24.73 to 33.75 kcal/mol which indicates substantial interaction of the drug with the QD surface. This absorption energy is comparable with several reported literature and thus prompt the suitability of the surface for isoniazid delivery.

Nanostructured materials have gained significant attention as anode material in rechargeable lithium-ion batteries due to their large surface-to-volume ratio and efficient lithium-ion intercalation. Herein, we systematically investigated the electronic and electrochemical performance of pristine and endohedral doped (O and Se) Ge₁₂C₁₂ and Si₁₂C₁₂ nanocages as a prospective negative electrode for lithium-ion batteries using high-level density functional theory at the DFT/B3LYP-GD3(BJ)/6-311 + G(d, p)/GEN/LanL2DZ level of theory. Key findings from frontier molecular orbital (FMO) and density of states (DOS) revealed that endohedral doping of the studied nanocages with O and Se tremendously enhances their electrical conductivity. Furthermore, the pristine Si₁₂C₁₂ nanocage brilliantly exhibited the highest V_cell (1.49 V) and theoretical capacity (668.42 mAh g^− 1) among the investigated nanocages and, hence, the most suitable negative electrode material for lithium-ion batteries. Moreover, we utilized four machine learning regression algorithms, namely, Linear, Lasso, Ridge, and ElasticNet regression, to predict the V_cell of the nanocages obtained from DFT simulation, achieving R² scores close to 1 (R² = 0.99) and lower RMSE values (RMSE < 0.05). Among the regression algorithms, Lasso regression demonstrated the best performance in predicting the V_cell of the nanocages, owing to its L1 regularization technique.

Tetrahydroacridines arouse particular interest due to the potential possibilities of application in the medical field and protection against corrosion. Bis-tetrahydroacridines were newly synthesized by Pfitzinger condensation of 5,5′-(ethane-1,2-diyl) diindoline-2,3-dione with several cyclanones. NMR, MS, and FT-IR were used to prove their molecular structure. In addition, a computer-aided study was performed for the lowest energy conformers of each structure, in vacuum conditions, at ground state using DFT models to assess their electronic properties. UV–Vis and voltammetric methods (cyclic voltammetry, differential pulse voltammetry, and rotating disk electrode voltammetry) were used to investigate their optical and electrochemical properties. The results obtained for these π-conjugated heteroaromatic compounds lead to the conclusion that they have real potential in applications in different fields such as pharmaceuticals and especially as corrosion inhibitors.