Spectral, Computational, and Structural Investigation of β‐Cyclodextrin: Curcumin Host–Guest Inclusion Complex and Its Biological Applications

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ABSTRACT Curcumin (CRCM) has attracted attention owing to its potent biological activity; however, its poor solubility is a main drawback for various applications. To overcome this, β‐cyclodextrin (β‐CD) with a hydrophobic inner cavity and hydrophilic outer cavity was used to encapsulate the CRCM, forming a β‐CD/CRCM complex by physical mixture (PM), co‐precipitation (CP), and solvent evaporation (SE) methods to enhance the solubility. Initially, the complexation was theoretically studied, which revealed the ΔE opt value of −70.1928 (kJ/mol), followed by molecular docking, electrostatic potential mapping, and β‐CD/CRCM exhibits a bandgap of 3.57 eV, which is less than 3.86 eV of CRCM, thereby forming a 1:1 complex. In aqueous complexation, the Benesi–Hildebrand (B–H) plot supports the 1:1 complex formation with the binding constant ( K ) values of K = 497.06 M −1 and K = 509.86 M −1 in the UV–visible and fluorescence emission spectroscopy. Furthermore, the electrochemical studies confirm the 1:1 complex formation by the B–H plot with K = 47.79 M −1 (10 mV/s). The β‐CD/CRCM complexes possess potent antibacterial behavior towards Enterococcus faecalis and Staphylococcus aureus and antioxidant activity using DPPH radicals. The antibiofilm confirms the loosening of microbial colonies, and the ecotoxicity reveals that the complex is less toxic at lower concentrations, tested against Artemia salina .

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