Mohammad T. Baei

Milk is a nutrient-rich food, but contamination with aflatoxins (AFM1 and AFM2), which remain stable during pasteurization (73 °C) and sterilization (135 °C), poses serious health risks. This study investigates the potential of curcumin (Cur), a turmeric-derived compound, to mitigate aflatoxin toxicity in milk at different temperatures (25 °C, 73 °C, 135 °C). Using Density Functional Theory (DFT) and molecular docking, we examined Cur–aflatoxin interactions. Cur formed stable complexes via hydrogen bonding and non-covalent forces, with adsorption energies of − 10.80 kcal/mol (AFM1) and − 8.99 kcal/mol (AFM2) at 25 °C. Complex formation was exothermic and spontaneous at ambient temperature but less favorable at higher temperatures. Infrared and UV-Vis analyses confirmed stable bonding and altered electronic properties, reducing aflatoxin toxicity. The HOMO–LUMO gap decreased, indicating enhanced reactivity. Docking with the 7SV2 enzyme suggested Cur’s ability to inhibit fungal aflatoxin biosynthesis. Cur was most effective at pasteurization (73 °C), where it significantly reduced toxicity and inhibited Aspergillus growth, while retaining partial efficacy at sterilization (135 °C). Overall, these findings highlight curcumin as a promising natural agent for improving milk safety.

Hydroxytyrosol (HT), a bioactive compound in olive oil, has therapeutic potential but is limited by low bioavailability and instability. This study explores fullerene‐like nanocages (B₁₂N₁₂, B₁₆N₁₆, C₂₄, C₃₂) as nanocarriers to enhance HT delivery. Using DFT, QTAIM, and molecular docking, interactions between HT and nanocages are analyzed. Boron nitride nanocages, particularly B₁₂N₁₂, show the strongest binding (Eads = −25.28 kcal mol ⁻¹ in water) via Lewis acid‐base interactions, improving stability (ΔG = −11.90 kcal mol ⁻¹ ) and solubility. Carbon cages (C₂₄, C₃₂) exhibit weaker van der Waals interactions (Eads = −7.42 to −10.24 kcal mol ⁻¹ ), favoring controlled release. Electronic analyses reveal altered HT reactivity upon complexation. QTAIM confirms partially covalent B─O bonds in (BN) _{n = 12, 16} ‐HT systems, while carbon cages rely on dispersive forces. UV–vis spectra show redshifted peaks for BN‐HT complexes, indicating enhanced delocalization. Molecular docking demonstrates improved therapeutic effects of HT‐nanocage complexes. For instance, C₂₄‐HT strongly bound to COVID‐19 protease (E _Dc = −3.86 kcal mol ⁻¹ ) and HER2 kinase (E _Dc = −3.99 kcal mol ⁻¹ ), enhancing antiviral and anticancer activity. Similarly, B₁₆N₁₆‐HT effectively targets TNF‐α (E _Dc = −3.70 kcal mol ⁻¹ ), showing superior anti‐inflammatory effects. These findings highlight nanocarriers' potential to overcome HT's limitations, enabling advanced biomedical applications.

In this study, we investigated the interaction of sulfasalazine (SSZ) through different functional groups with poly (lactic acid), (PLA), in the chloroform phase through density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods. Our calculation results based on binding energy and thermodynamic parameters indicate that the interaction between SSZ and PLA in state I (-0.71 eV) via hydrogen double bond is stronger than in states II (-0.64 eV) and III (-0.51 eV). UV-Vis spectra of SSZ interaction with PLA are determined using theoretical techniques in combination with a comparative analysis of carrier and drug spectra in the chloroform phase. The interaction of SSZ with PLA leads to increased dipole moment and higher solubility with more negative Gibbs free energy (∆G_solv) and energy gap (E_g) values. The theoretical calculations are made in order to shed light on the complex processes that resulted in the minimal variations in the maximum absorption wavelength seen in the experimental spectra. Theoretical UV-Vis analysis demonstrates SSZ interaction with PLA happens in the ultraviolet region with a maximum absorption peak at 380 nm, which is close to experimental UV-Vis analysis. The experimental and theoretical Infrared (IR) spectra demonstrated that the structure of PLA was altered in the presence of SSZ.

Adsorption and antiradical activity of apigenin on the surface of B ₁₂ N ₁₂ nanocluster has been investigated by using density functional theory (DFT) within B3PW91‐D and M06‐2X−D methods. Adsorption values and analysis of topologies showed that the molecule has chemisorbed to the nanocluster surface and induces significant changes in electronic properties of the fullerene. Antioxidative activities of the APG and APG/B ₁₂ N ₁₂ complex have been investigated using the M06‐2X−D level of theory based on the hydrogen atom transfer (HAT), single electron transfer followed by proton transfer (SET‐PT) and sequential proton loss electron transfer (SPLET). For this purpose, the bond dissociation enthalpy (BDE), ionization potential (IP), proton dissociation enthalpy (PDE), proton affinity (PA) and electron transfer enthalpy (ETE) values were calculated in gas, benzene, ethanol, and water phases to better understand the antioxidative properties of the investigated compounds. The results showed that in the gas and the solvent phases, the BDE and IP values of APG are slightly smaller than those of APG/B ₁₂ N ₁₂ complex. Also, in gas and the phases, the PA values of APG/B ₁₂ N ₁₂ complex are much smaller than those of APG especially in the gas and benzene phases. This work confirms the adsorption of APG on B ₁₂ N ₁₂ nanocluster would enhance the antiradical activity of the APG.

The absorption feasibility of benzene molecule in the C24, Si@C24, Si-doped C24, and C20fullerenes has been studied based on calculated electronic properties of these fullerenes using Density...

The interaction of hydrazine (N₂H₄) molecule with pristine and Si-doped aluminum nitride (Al₁₂N₁₂) nano-cage was investigated using the density functional theory calculations. The adsorption energy of N₂H₄ on pristine Al₁₂N₁₂ in different configurations was about –1.67 and –1.64 eV with slight changes in its electronic structure. The results showed that the pristine nano-cage can be used as a chemical adsorbent for toxic hydrazine in nature. Compared with very low sensitivity between N₂H₄ and Al₁₂N₁₂ nano-cage, N₂H₄ molecule exhibits high sensitivity toward Si-doped Al₁₂N₁₂ nano-cage so that the energy gap of the Si-doped Al₁₂N₁₂ nano-cage is changed by about 31.86% and 37.61% for different configurations in the Si_Al model and by about 26.10% in the Si_N model after the adsorption process. On the other hand, in comparison with the Si_Al model, the adsorption energy of N₂H₄ on the Si_N model is less than that on the Si_Al model to hinder the recovery of the nano-cage. As a result, the Si_N Al₁₂N₁₁ is anticipated to be a potential novel sensor for detecting the presence of N₂H₄ molecule.