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Our modern study is going to inspect new inclusion phenomena between the 1-butyl-2,3-dimethylimidazolium tetrafluoroborate [Bdmim]BF4 ionic liquid (IL) and the host α-Cyclodextrin (α-CD) by a 1:1 ratio and newly formed inclusion complex was further explored by the 1H-NMR, FT-IR, UV–vis spectroscopy, PXRD, DSC, and SEM analysis. Molecular docking was also performed to investigate the encapsulation of the inclusion complex in which orientation and it have been seen that the IL [Bdmim]BF4 enters into the α-CD cavity with a 1:1 ratio was further established with the help of Job's plot. Furthermore, the antibacterial activity of [Bdmim]BF4 IL and its inclusion complex was verified against some Gram-positive and Gram-negative bacterial strains. [ABSTRACT FROM AUTHOR]

• Experimentally as well as theoretically in-depth, complexes are thoroughly characterized. • Various thermodynamic parameters were assessed through the application of spectroscopic methods. • Theoretical study via DFT predicts inclusion phenomena. This investigation involved the inclusion of the antidepressant drug amoxapine (AXP) and gamma-cyclodextrin host molecules using a co-precipitation technique to produce a supramolecular complex. The objective was to acquire a more profound comprehension of the construction and long-lasting nature of the inclusion complex (IC) on a physical scale. The resultant hybrid underwent thorough characterization employing various methods including 1H nuclear magnetic resonance (1H NMR), electrospray ionization mass spectrometry (ESI-MS), and UV-VIS spectroscopy. A stoichiometric ratio of 1:1 was determined through Job's plot, and binding constant values were obtained using UV-VIS spectroscopic titrations with the assistance of the Benesi-Hildebrand technique. The experimental observations were supported by the ESI-MS data. The inclusion complexation was validated through a meticulous analysis of the results from molecular modeling. The preliminary computational screening via DFT revealed the stability of the amoxapine- γ cyclodextrin IC based on adsorption energy calculation. Furthermore, the inclusion complexation phenomenon was confirmed by the outcomes of 1H NMR and ESI-MS studies. The computational findings aligned consistently with the experimental data, providing substantiation for the encapsulation of amoxapine within γ -cyclodextrin. [Display omitted] [ABSTRACT FROM AUTHOR]

Solid rebamipide based inclusion complexes were achieved by freeze-dry method and characterized by FTIR, UV–visible, 1H-NMR, 2D-ROESY, fluorescence spectroscopy, SEM and conductance. The enzyme substituted emission spectrum of the two comparative inclusion complexes with β-cyclodextrin (β-CD) and HP-β-CD in the diverse solvent systems determined the controlled release of the drug were the mid of interest. Amylase increased the stability of the inclusion complexation, proved that if it is taken together with the inclusion complex, the effectiveness and impact of the inclusion complexes will have a prolonged effect in the body. It could significantly improve the bioavailability of rebamipide. [ABSTRACT FROM AUTHOR]

The inclusion phenomena of β‐Cyclodextrin and Alizarin complexone was investigated by 1H NMR, 2D ROESY, UV‐Visible Spectroscopy, Fluorescence Spectroscopy, HRMS and SEM study. The change in chemical shift values in 1H NMR study established the possibility of interactions between the corresponding protons of β‐ Cyclodextrin and AC molecule, which was further confirmed by the appearance of cross peaks in 2D ROESY spectrum. The Job plot method gave the host‐guest stoitiometric ratio to be 1 : 1. The association constant and thermodynamic parameters like ΔH0, ΔS0 and ΔG0 were calculated from UV‐Visible spectroscopy. The experimental results showed, the fluorescence intensity of AC enhanced with increasing concentration of β‐ Cyclodextrin. The plot of 1/(F‐F0) against 1/[β‐ Cyclodextrin] gave a straight line indicating 1 : 1 stoichiometric ratio of the inclusion complex formed. In this inclusion process, the ΔG<0 value describes the process to be a spontaneous one. [ABSTRACT FROM AUTHOR]

Abstract An inclusion complex of a biologically active alkaloid Trigonelline hydrochloride (TgC) and hydroxypropyl-β-cyclodextrin (HP-β-CD) was prepared and characterized by several physicochemical and spectroscopic methods. The Trigonelline/HP-β-CD inclusion complex was confirmed by UV–vis Job's plot, fluorescence, conductance and SEM. Here, the inclusion mode is described with regard to structural aspect using 1H NMR, FTIR spectroscopy. Trigonelline hydrochloride (TgC) being an anti diabetic natural product, its inclusion complex was precisely checked for its sustained release by fluorescence spectroscopy. Graphical abstract Image 1 Highlights • 1:1 inclusion complex of TgC and HP-β-CD was prepared. • It was well characterized by various analytical techniques. • Association constant value indicates the encapsulation of the TgC in HP-β-CD. • Inclusion complex allows the guest molecules to activate it's sustain release nature. • Solubility increased fourfold due to inclusion Complexation. [ABSTRACT FROM AUTHOR]

[Display omitted] • The IC of 6-propyl-2-thiouracil (PTU) with α–CD was synthesized using co-precipitation method. • The formed complex was characterized by 1H-NMR, FT-IR, DSC, TGA, powder XRD and SEM. • The association constant (Ka) for the PTU-α–CD complex was found to be 3297.57 ± 0.15 M−1. • The PTU-α–CD complex displayed better antimicrobial and cytotoxic activities over pure PTU. Herein, we aim to form the inclusion complex (IC) of an antithyroid drug 6-propyl-2-thiouracil (PTU) with α-cyclodextrin (α-CD) and to analyse its aqueous solubility, photostability, binding with Calf thymus DNA (CT-DNA), antibacterial and cytotoxic activities. The PTU-α-CD complex was synthesized by following the co-precipitation method with a molar ratio of 1:1. The formed complex was characterized by employing several spectroscopic techniques such as nuclear magnetic resonance (1H NMR), fourier transform infrared (FTIR), differential scanning calorimetry (DSC), thermo-gravimetric analysis (TGA), powder XRD and scanning electron microscopy (SEM) indicated the successful encapsulation of drug PTU into the nano cage of α-CD. The enhancement of thermal stability of PTU after complexation was shown by TGA and DSC analysis. Job's plot confirmed the 1:1 M ratio of guest (PTU) and host (α-CD) during the formation of IC and the molecular association constant as predicted between PTU and α-CD using UV–vis titration method was found to be 3297.57 ± 0.15 M−1. The most desired orientation of the PTU molecule within the non-polar binding pocket of α-CD cavity was speculated by molecular modelling study. The PTU-α-CD complex showed better in vitro antimicrobial activity results as compared to pure drug PTU. The aqueous solubility and photostability of PTU were greatly improved owing to the formation of the PTU-α-CD complex as shown using UV–vis spectroscopy. The PTU-α-CD complex (IC 50 = 2.12 µM) also displayed noteworthy in vitro cytotoxic activity than pure PTU (IC 50 = 6.44 µM) towards human kidney cancer cell line (ACHN) whereas (IC 50 = 3.63 µM) and (IC 50 = 2.09 µM) for PTU-α-CD and drug respectively in a normal kidney cell line (HEK-293). This research also predicts the release of PTU in presence of CT-DNA without any chemical alteration. Finally, these outcomes disclose that the complexation of PTU with α-CD could enhance the stability of PTU and display various applications associated with it. [ABSTRACT FROM AUTHOR]

• The binding mode of Val and Asp with TSC4X was investigated by 1H NMR analysis, which is in accordance with the results of molecular docking. • Val-TSC4X and Asp-TSC4X inclusion complexes were found to have 1:1 stoichiometric ratio. • The binding constant of Val-TSC4X inclusion complex was found to be higher than that of Asp-TSC4X inclusion complex. • The formation of inclusion complexes was found to be thermodynamically favourable. • Inclusion into TSC4X enhances the thermal stability of Val and Asp. The supramolecular complexations of two natural amino acids, viz., L-Valine and L-Aspartic acid, with p-sulfonatothiacalix[4]arene have been investigated by means of DSC, SEM, PXRD, ESI-MS, 1H NMR spectroscopy and molecular docking study. 1H NMR spectral study suggested possible mode of molecular interactions, while ESI-MS analysis confirm that the inclusion complexes have been formed with 1:1 stoichiometry. Binding constants of the inclusion complexes were evaluated by NMR titrations, and the estimation of free energy of binding indicates the inclusion process to be thermodynamically feasible. PXRD and SEM image studies revealed the formation of inclusion complexes. DSC analysis showed that the thermal stability of amino acids has increased on encapsulation with p-sulfonatothiacalix[4]arene. Further, the molecular docking study presented the most stable binding orientation of L-Valine and L-Aspartic acid within the cavity of p-sulfonatothiacalix[4]arene. [Display omitted] [ABSTRACT FROM AUTHOR]

[Display omitted] • MEP-βCD inclusion complex (IC) was prepared by a simple co-precipitation method. • The IC was characterized by UV–vis titration, FT-IR, 1H NMR, TGA, DSC and SEM methods. • Stoichiometry of IC was determined as 1:1 by Job's plot and molecular docking studies. • After complexation the aqueous solubility and the stability of mephenesin was enhanced. • The influence of βCD on MEP-DNA as well as MEP-BSA binding was investigated via UV–vis spectroscopy. Herein, we report the experimental study emerged on the encapsulation of polyether compounds such as mephenesin (MEP) into the nano hydrophobic cage of β-cyclodextrin as host molecule. The commonly known co-precipitation method was followed to prepare inclusion complex (IC) by molar ratio 1:1. Different spectrometric techniques e.g. transform infrared spectroscopy (FTIR), DSC, TGA, DTA and scanning electron microscope (SEM) indicated molecular interactions between β-CD and MEP. UV–visible titration predicts the binding constant for βCD and MEP in solution state around 2.1 × 103 M−1. The formation of the inclusion complex has been predicted by slight shifts in the FTIR as well as 1H NMR spectrum. Job plot and ESI-MS spectra showed that 1:1 inclusion complex has been formed. Molecular docking study unveils the inclusion mechanism which is well supported with the experimental data. In addition, UV–visible spectroscopic study predicts the binding interaction between mephenesin with amino acid residues of BSA and DNA. [ABSTRACT FROM AUTHOR]

[Display omitted] • Thermochromic also solvatochromic ionic liquid surfactant was synthesized and characterised. • Inclusion complexes the surfactant with the β-cyclodextrin and derivative was explored. • 1:1 inclusion complexes between the surfactant and cyclodextrins. • Thermodynamic parameters of the inclusion of DMPI with both hosts were determined with UV–vis and fluorimetric analysis. • Anti bacterial properties of DMPI and its both inclusion complexes. Thermochromic also solvatochromic ionic liquid surfactant was synthesized and characterised. The surface activity, size and stability were estimated by surface tension, SEM and DLS techniques. Inclusion complexes construction of the synthesized compound with the β-cyclodextrin and derivative was explored by various techniques. Conductance, surface tension trial & Jobs obtained from the UV–vis spectra proved the formation of 1:1 inclusion complexes between the surfactant and cyclodextrins. Binding constants and thermodynamic parameters of the inclusion of the guest DMPI with both hosts were determined with UV–vis and sophisticated fluorimetric analysis. Anti bacterial properties of DMPI and its both inclusion complexes were analyzed. [ABSTRACT FROM AUTHOR]

• The binding constant of IM-β-CD inclusion complex was found to be lower than that of IM-HP-β-CD inclusion complex. Hence, the binding capacity of β-CD is lower than HP-β-CD. • The formation of inclusion complexes (ICs) was found to be thermodynamically favourable. • Inclusion into cyclodextrins enhances the thermal stability of indole-3-methanol (IM). • The ICs showed fairly better antibacterial efficacy than pure IM. • Both the ICs expressed low cytotoxic effect than free IM on the normal liver cell line WRL-68. We investigated the encapsulation of indole-3-methanol(IM) within the nanocage of β-cyclodextrin(β-CD) and hydroxypropyl-β-cyclodextrin(HP-β-CD). The formation of encapsulated complexes have been confirmed by the experimental studies such as UV-Visible, Fluorescence, 1H NMR, DSC, SEM, surface tension, FT-IR and mass spectrometry. DSC study revealed that the inclusion into CDs can enhance the thermal stability of IM. Molecular docking studies provided useful insight on the encapsulation mode of IM molecule into the cavity of CDs. The antimicrobial activity of IM was considerably improved after encapsulation. Further, the encapsulated complexes expressed low cytotoxic effect than free IM on the normal liver cell line WRL-68. Image, graphical abstract [ABSTRACT FROM AUTHOR]

• Complexes are well characterized by experimentally as well as theoretically in depth. • Bond length, dihedral angle changes confirm conformational changes of guest molecules. • Molecular modeling and dynamic simulations predict inclusion phenomena. • Spectroscopic methods were used to evaluate various thermodynamic parameters. Herein, we report the inclusion of AMB in cyclodextrins leading to host-guest assemblies. The inclusion complexes comprised of Ambroxol Hydrochloride (AMB) with α-cyclodextrin (αCD) and β-cyclodextrin (βCD) have been confirmed by experimental (UV–vis titration, FTIR, ESI-MS, 1NMR, 2D-NMR) and computational studies (molecular docking, molecular mechanics calculation). The molecular docking studies demonstrate a better insight into geometry and inclusion mode of AMB inside αCD as well as βCD cavity. Formation of inclusion complexes with different cyclodextrins causes some structural changes of guest molecules during the encapsulation process confirmed by bond length, dihedral angle changes and dynamic simulations. [ABSTRACT FROM AUTHOR]