article · Russian Journal of Organic Chemistry
This research evaluates the use of native beta-cyclodextrin as an encapsulating agent for the flavonoid dihydroquercetin. Following experimental evidence indicating a one-to-one inclusion stoichiometry, a detailed computational investigation was conducted to understand the complexation behaviour. The study utilised PM7 and B3LYP/6-31G(d,p) methods alongside Monte Carlo simulations to calculate characteristic energies, electronic structures, and molecular forces governing the most stable complexes. Quantum chemical parameters, such as the highest occupied and lowest unoccupied molecular orbital energies and their respective gaps, were examined to assess chemical reactivity. The calculations confirmed that the inclusion process is energetically favourable and exothermic. Furthermore, the findings demonstrate a clear correlation between the complexation energy and the frontier orbital energy levels.
Encapsulating active compounds can improve their stability and processing characteristics. By using computational modelling to understand the forces and energy changes during complexation, this work provides fundamental insights into how beta-cyclodextrin binds dihydroquercetin at the molecular level, clarifying how such supramolecular structures form.
This work represents early-stage fundamental research into molecular encapsulation. While beta-cyclodextrin is commonly investigated for formulation enhancement, the abstract focuses purely on quantum chemical modelling and simulations, offering no specific application pathway, target industry, or commercial timeline.
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Abstract In this work, the potential use of native β-cyclodextrin (β-CD) as an encapsulating agent for dihydroquercetin (DHQ) was evaluated. Based on the experimental results, which showed the 1:1 inclusion stoichiometry, a computational study of the inclusion of dihydroquercetin in β-cyclodextrin was carried out. Several quantum chemical parameters were calculated, including HOMO and LUMO energies, and HOMO–LUMO gap. The characteristic energy values of the most stable structures of DHQ/β-CD complexes were calculated by the PM7 and B3LYP/6-31G(d,p) methods. The objective was to elucidate the electronic structure, forces, and energetic changes that accompany the complexation process. The complexation energies and chemical reactivity of molecular systems were studied. Additionally, Monte Carlo simulations were performed for a better understanding of the inclusion process. The results showed that the inclusion process is exothermic, and a good correlation was found between the complexation energy and HOMO and LUMO energies.
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DOI: 10.1134/s1070428024603297
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