Inclusion Complexes Research Articles

In vitro and in silico studies of the inclusion complexation of 8-bromobaicalein with β-cyclodextrins

Baicalein, a flavone derived from Scutellaria baicalensis Georgi, exhibits potent anti-inflammatory, antiviral, and anticancer properties. Its derivative, known as 8-bromobaicalein (BB), has been found to have strong cytotoxic effect on MCF-7 human breast cancer cells. However, its limited solubility in water has hindered its potential for wider applications. To address this issue, we investigated the use of cyclodextrins specifically βCD, 2,6-di-O-methyl-β-cyclodextrin (DMβCD), and hydroxypropyl-β-cyclodextrin (HPβCD) to improve the solubility of BB through inclusion complexation. During 250 ns molecular dynamics simulations, it was found that BB can form inclusion complexes with all βCDs. These complexes exhibit two distinct orientations: chromone group insertion (C-form) and phenyl group insertion (P-form). The formation of these complexes is primarily driven by van der Waals interactions. DMβCD has the highest number of atom contacts with BB and the lowest solvent accessibility in the hydrophobic cavity. These results coincide with the highest binding affinity from the MM/GBSA-based free energy calculation method. Experimental phase solubility diagrams revealed a 1:1 stoichiometric ratio (AL type) between BB and βCDs, in which BB/DMβCD showed the highest stability. The formation of inclusion complexes was confirmed by differential scanning calorimetry and scanning electron microscope methods. Additionally, the BB/DMβCD inclusion complex demonstrated significantly higher anticancer activity against MCF-7 human breast cancer cells compared to BB alone. These findings underscore the potential of DMβCD for formulating BB in pharmaceutical and medical applications.

Development and In vivo Evaluation of Atomoxetine Hydrochloride ODMTs in a Nicotine-induced Attention Deficit Hyperactivity Disorder (ADHD) Model in Rats

The current study aimed to evaluate the efficacy of orally administered rapid mini-tablets containing atomoxetine hydrochloride (ODMT) relative to the conventional capsule formulation of atomoxetine hydrochloride (ATO). To mask the bitter taste of ATO and render it more palatable for pediatric administration in individuals with Attention Deficit Hyperactivity Disorder (ADHD), an inclusion complex of ATO with β-cyclodextrin (β-CD) was synthesized. The ODMT and conventional capsule ATO formulations were administered orally to a cohort of ADHD rat pups born to nicotine-exposed dams, facilitating an in vivo efficacy assessment. Behavioral assays, including the open field test, novel object recognition test, and Barnes maze test, were conducted pre- and post-administration of the therapeutics. The outcomes suggested that the ODMT formulation, incorporating ATO-β-CD inclusion complexes, shows promise as a viable alternative to the capsule form of ATO. Conclusively, the preparation of the ATO-β-CD complexes and ODMTs leveraged a factorial experimental design, with the animal model being subjected to nicotine-induced hyperactivity to provide a unique evaluative framework for the ODMT formulation under development.Graphical

Thermodynamic investigation of biperiden hydrochloride and cyclodextrins supramolecular systems

Isothermal titration calorimetry (ITC) and theoretical calculations were used to investigate the interaction of cyclodextrins (CDs) with biperiden hydrochloride (BPR), a drug for Parkinson’s disease treatment. Among the natural CDs, βCD demonstrated the larger equilibrium constant (Keq = 9,020), demonstrating the cavity size dependency for the interaction. Carboxymethyl-β-cyclodextrin (CMβCD) demonstrated a stronger affinity and higher intermolecular complex stability. Additionally, the Keq for the CMβCD:BPR system varied from 68,100 at 298.15 K to 31,650 at 328.15 K, with a constant standard Gibbs free energy change. The theoretical calculations demonstrated the most stable structure for the CMβCD:BPR inclusion complex.

Folic Acid-Functionalized β-Cyclodextrin for Delivery of Organelle-Targeted Peptide Chemotherapeutics in Cancer.

Recent emphasis on the design of drug delivery systems typically involves the effective transport of a pharmaceutical substance to the disease site with the desired therapeutic efficacy and minimal cytotoxicity. Organelle-targeted peptides have become an integral part of designing an important class of prodrug/prodrug assemblies for new supramolecular therapeutics owing to their favorable biocompatibility, synthetic ease, tunability of their aggregation behavior, and desired functionalization for site-specificity. However, it is still limited due to the low selectivity. We designed a folic acid-functionalized β-cyclodextrin (FA-CD) as a delivery platform for specific and selective delivery of organelle-targeted (such as microtubule, lysosome, and mitochondria) peptide chemotherapeutics to the folate receptor (FR) overexpressing cancer cell lines. Low toxicity was found for the FA-CD and organelle-targeted peptide inclusion complex in FR-negative normal cells, but superior inhibition of tumor growth with no in vivo toxicity was found for the inclusion complex in the xenograft tumor model.

Antidepressant-like and Beneficial Effects of a Neoponcirin-Beta-Cyclodextrin Inclusion Complex in Mice Exposed to Prolonged Stress.

Neoponcirin causes anxiolytic-like effects in mice when administered intraperitoneally but not orally. Neoponcirin is non-water-soluble and insoluble in solvents, and in medium acid, it isomerizes, reducing its bioavailability. To improve the pharmacological properties of neoponcirin, we formed a neoponcirin complex with beta-cyclodextrin (NEO/βCD), which was characterized by FT-IR, UV-Vis, and NMR, and their solubility profile. We evaluated the antidepressant-like effects of NEO/βCD acutely administered to mice orally in the behavioral paradigms, the tail suspension (TST) and the forced swimming (FST) tests. We also analyzed the benefits of repeated oral doses of NEO/βCD on depression- and anxiety-like behaviors induced in mice by chronic unpredictable mild stress (CUMS), using the FST, hole board, and open field tests. We determined the stressed mice's expression of stress-related inflammatory cytokines (IL-1β, IL-6, and TNFα) and corticosterone. Results showed that a single or chronic oral administration of NEO/βCD caused a robust antidepressant-like effect without affecting the ambulatory activity. In mice under CUMS, NEO/βCD also produced anxiolytic-like effects and avoided increased corticosterone and IL-1β levels. The effects of the NEO/βCD complex were robust in both the acute and the stress chronic models, improving brain neurochemistry and recovering immune responses previously affected by prolonged stress.

Antihyperalgesic effect of γ-terpinene complexed in β-cyclodextrin on neuropathic pain model induced by tumor cells

Neuropathic pain is a high-intensity pain that can be caused by compression, transection, injury, nerve infiltration and drug treatment of cancer. Furthermore, drug therapy has low clinical efficacy, many adverse effects and remission of painful symptoms. In this way, natural products derived from plants constitute a promising therapeutic alternative. Therefore, the aim of this study was to evaluate the antihyperalgesic effect of γ-terpinene (γ-TPN) e γ-terpinene in β-cyclodextrin inclusion complexes (TPN/CD) on neuropathic pain induced by tumor cells. Complexation extended the effect time for another 5 h and daily treatment for six days with γ-TPN (50 mg/kg, p.o.) and γ-TPN/β-CD (50 mg/kg, p.o.) significantly reduced (p < 0.001) the mechanical hyperalgesia induced by the administration of 2x106 sarcoma cells 180 in the around the sciatic nerve. In addition, the Grip and Rota-rod techniques demonstrated that there was no interference on the muscle strength and motor coordination of the animals, suggesting that the compound under study does not have central nervous system depressant effects at the doses used. Molecular docking studies demonstrate favorable binding energies between γ-TPN and β-CD, and alpha-2 adrenergic, glutamatergic, opioid and cholinergic receptors. Thus, this study demonstrates the potential of terpinene complexation in controlling neuropathic pain induced by tumor cells.

A nanoscale γ-cyclodextrin metal-organic framework loaded with eugenol (CMFE) for controlling F. graminearum on the wheat during harvest time

The loss of grains in the production chain caused huge waste worldwide, and the control of plant pathogenic fungi during harvest time is a critical solution to mitigate the damage. Eugenol, an important component of clove oil (Syzygium aromaticum L.), has antioxidant, antifungal, and other activities. In this study, the unstable eugenol was incorporated into the nanoscale γ-cyclodextrin metal-organic framework (γ-CD-MOF), a cubic porous structure synthesized by vapor diffusion method. The investigation of morphologies, functional groups, crystalline structures and weight losing behaviors demonstrated the inclusion complex prepared from γ-CD-MOF and eugenol (CMFE). Compared with the γ-CD loaded with eugenol (CE), CMFE exhibited an improved loading rate with 4.06 % (w/w). And CMFE enhanced the stability of its inner eugenol against degradation by light and air. Moreover, the CMFE demonstrated a significant anti-F. graminearum activity both in the medium and on the wheat grains. The inhibition rate reached 83.8 % at 8 mg/mL in vitro, while the growth of the hyphae was effectively restrained at 4 mg/g in vivo. CMFE could damage the mycelial cell wall and trigger intracellular reactive oxygen species (ROS) accumulation, thus exhibiting its anti-F. graminearum activity. Our results showed that the biocompatible CMFE would be an environment-friendly substitute to chemical fungicides for the prevention of fungal contamination caused by F. graminearum.

Combination of Cinnamaldehyde/β-cyclodextrin inclusion complex and L-phenylalanine effectively reduces the postharvest green mold in citrus fruit

The essential oil and β-cyclodextrin inclusion complex was able to inhibit the growth of Penicillium digitatum, a damaging pathogen that causes green mold in citrus fruit. In this study, cinnamaldehyde-β-cyclodextrin inclusion complex (β-CDCA) for controlling citrus green mold was synthesized by the co-precipitation method. Characterization of β-CDCA revealed that the aromatic ring skeleton of cinnamaldehyde (CA) was successfully embedded into the cavity of β-CD to form the inclusion complex. β-CDCA inhibited P. digitatum at a minimum inhibitory concentration (MIC) and minimum fungicidal concentration (MFC) of 4.0 g/L. FT-IR spectroscopy analysis, calcofluor white staining, extracellular alkaline phosphatase (AKP) activity and propidium iodide (PI) staining of hyphae morphology showed that β-CDCA may damage the cell ultrastructure and membrane permeability of P. digitatum. The study further demonstrated that hydrogen peroxide (H2O2), malondialdehyde (MDA), and reactive oxygen species (ROS) markedly accumulated in 1/2 MIC β-CDCA treated hyphae. This implied that β-CDCA inhibited growth of P. digitatum by the triggering oxidative stress, which may have caused cell death by altering cell membrane permeability. In addition, in vivo results showed that β-CDCA alone or combined with L-phenylalanine (L-PHe) displayed a comparable level to that of prochloraz. Therefore, β-CDCA combined with L-PHe can thus be used as an eco-friendly preservative for the control green mold in postharvest citrus fruit.

The Binding Mechanism Between Cyclodextrins and Anticancer Drug Noscapine: A Spectroscopic and Molecular Docking Study.

In this paper the binding of noscapine (NOS) as an anticancer drug with poor bioavailability and low solubility with beta and methyl-beta cyclodextrins (β-CD and M-β-CD) as the biocompatible drug carriers were discussed using ultraviolet-visible, fluorescence and nuclear magnetic resonance spectroscopy, as well as molecular docking. The absorption of NOS changed when it was bound to both cyclodextrins, resulting in a hyperchromic shift. It formed a 1:1 stoichiometry inclusion complex with both cyclodextrins according to the Benesi-Hildebrand equation. The binding affinity was larger in NOS-M-β-CD (5.9 (± 0.66) × 103 M- 1) than NOS-β-CD (3.7 (± 0.22) × 103 M- 1) complex. The fluorescence emission band of NOS at 408nm was quenched when NOS was complexed with β-CD, and enhanced in the presence of M-β-CD, while the shoulder at 350nm was enhanced selectively when NOS was complexed with M-β-CD. The fluorescence quenching of NOS with β-CD showed a negative deviation from the Stern-Volmer. The thermodynamic parameters have been estimated with the help of the Van't Hoff equation in different temperatures, and a dynamic mechanism was proposed for quenching. Also, both ΔH and ΔS have positive values thus the main interactions result in hydrophobic forces. Moreover, the negative value of ΔG indicates that the bonding process is spontaneous. 1H NMR chemical shift changes were observable for NOS and both CDs protons due to the chemical environment changes of some nuclei upon complexation. The molecular docking results revealed that the 1:1 inclusion complex possesses a good molecular shape complementarity score for their most probable structures, and indicated that the M-β-CD inclusion system gave the higher complexation efficiency. The binding energy values for β-CD and M-β-CD were determined to be -6.7 and - 9.5kcal/mol, respectively. These findings suggest the same as the result of experimental tests that the NOS-M-β-CD complex is more stable than the NOS-β-CD complex.

Preparation of β-Cyclodextrin(CD)/Flavour CD Powder and Its Application on Flavour Improvement of Regular Coffee.

To improve the overall sensory evaluation of regular coffee, a mixture of β-CD/flavour CD powder was prepared by a freeze-drying method. Cyclodextrin inclusion complexes consist of eight compounds that are naturally present in coffee, specifically: 2,5-dimethylpyrazine, benzaldehyde, citral, linalool, limonene, phenethyl acetate, furfural, and ethyl acetate. These eight compounds naturally occur in coffee, making them safer than using other compounds. Moreover, these eight compounds are the primary active ingredients in coffee, significantly influencing its flavour profile. Therefore, choosing to complex these eight compounds with cyclodextrins can effectively enhance the taste of the coffee. XRD, FT-IR, and SDE-GC-FID were presented to study the formation of inclusion CD powder, the storage stability, chemical composition changes, and safety. Results show that by the cyclodextrin method of freeze-drying, the CD powder showed a stable encapsulated structure and increased stability of flavour compounds. Based on the coffee aroma analysis results, prepared CD powder can enhance the coffee's aroma score by 3.0-4.0 points and increase the flavour score by 2.1-3.5 points, and it can achieve preservation for a minimum of 181 days at 25 °C. Furthermore, under the requirements of the China national standard for additives, the mixture of β-CD/flavour CD powder was used for the cup testing with four regular coffees to obtain improved coffees. With the full score is 10, improved coffees could score extra 3.0-4.0 points on aroma and 2.1-3.5 on flavour compared to regular coffee. In addition, the CD powder also improves the quality of the coffee in terms of aftertaste, body, and sweetness. Overall, β-CD/flavour CD powders provide several advantages over the currently popular coffee bean processing methods, including improved reproducibility, enhanced controllability, and increased flexibility, while prioritizing safety. And it should be explored further with appropriate compounds given its potential for coffee aroma modulation.

Encapsulation of Essential Oil-Cyclodextrin Inclusion Complexes in Electrospun Pullulan Nanofibers: Enhanced Storage Stability and Antibacterial Property for Geraniol and Linalool

Encapsulation of Essential Oil-Cyclodextrin Inclusion Complexes in Electrospun Pullulan Nanofibers: Enhanced Storage Stability and Antibacterial Property for Geraniol and Linalool

Crystallographic analysis, Hirshfeld surface investigation, and DFT calculations of 2-phenoxy-triazoloquinazoline molecule: Implications for drug design

This study presents a comprehensive structural and computational investigation of 2-phenoxy-1,2,4-triazolo[1,5-a]quinazoline (PTQ), a compound with promising pharmacological potential. Single-crystal X-ray diffraction (SCXRD) analysis revealed the molecular geometry and crystal packing, while density functional theory (DFT) calculations provided insights into electronic properties and reactivity. Hirshfeld surface analysis elucidated intermolecular interactions, highlighting hydrogen bonding, van der Waals forces, and π–π stacking as crucial factors in crystal stability. Fingerprint analysis quantified these interactions, revealing the dominance of hydrogen contacts and the significance of hydrogen bonds and C–H···π interactions. Void analysis identified potential areas for inclusion complex formation. Frontier molecular orbital analysis and molecular electrostatic potential (MEP) mapping identified potential electrophilic and nucleophilic sites, guiding future reactivity studies. Furthermore, in silico ADMET and molecular docking studies were performed to assess the drug-likeness and potential antihistamine activity of PTQ.

Unleashing the Potential of β -cyclodextrin Inclusion Complexes in Bitter Taste Abatement: Development, Optimization and Evaluation of Taste Masked Anti-emetic Chewing Gum of Promethazine Hydrochloride.

Motion sickness also known as kinetosis is a condition in which there exists a disagreement between visually perceived movement and the vestibular system's sense of movement. Nausea, vomiting, dizziness, fatigue, and headache are the most common symptoms of motion sickness. This study mainly focuses on the taste masking of Promethazine Hydrochloride (PMZ) by inclusion complexation method, its formulation development in the chewing gum form by using directly compressible gum base HIG® and its quality and performance testing. Different molar ratios (1:1, 1:2, 1:3 and 1:4) of PMZ-cyclodextrin complexes were prepared by using β-Cyclodextrin(β-CD) as a taste masking agent. These complexes were evaluated for FTIR, DSC, % Entrapment Efficiency, % drug yield, and taste evaluation by E-Tongue. The optimized ratio was further evaluated by sophisticated analytical techniques such as Scanning Electron Microscopy (SEM) and X-Ray Diffraction (XRD). A central composite design (CCD) (3 ^2) was utilized to examine the effects of independent variables (amount of gum-X1 and amount of plasticizer-X2) on dependent variables (%CDRY1 and hardness Y2). The prepared gums were evaluated for drug content, organoleptic properties, in-vitro dissolution testing by fabricated disintegration apparatus, texture analysis, etc. The optimization statistics showed that on decreasing the amount of gum, in- vitro drug release increases and hardness decreases. The optimized batch MCG-2 of Promethazine MCG showed 92.34 ± 0.92% of drug release, whereas for marketed formulation (Phenergan®-25mg) drug release value was 86.19 ± 1.88%. Results provided evidence that PMZ MCGs could be a better alternative to conventional tablet formulations with improved drug release, palatability and texture.

The Delayed Box: Biphenyl Bisimide Cyclophane, a Supramolecular Nano-environment for the Efficient Generation of Delayed Fluorescence.

Activating delayed fluorescence emission in a dilute solution via a non-covalent approach is a formidable challenge. In this report, we propose a strategy for efficient delayed fluorescence generation in dilute solution using a non-covalent approach via supramolecularly engineered cyclophane-based nanoenvironments that provide sufficient binding strength to π-conjugated guests and that can stabilize triplet excitons by reducing vibrational dissipation and lowering the singlet-triplet energy gap for efficient delayed fluorescence emission. Toward this goal, a novel biphenyl bisimide-derived cyclophane is introduced as an electron-deficient and efficient triplet-generating host. Upon encapsulation of various carbazole-derived guests inside the nanocavity of this cyclophane, emissive charge transfer (CT) states close to the triplet energy level of the biphenyl bisimide are generated. The experimental results of host-guest studies manifest high association constants up to 104 M-1 as the prerequisite for inclusion complex formation, the generation of emissive CT states, and triplet-state stabilization in a diluted solution state. By means of different carbazole guest molecules, we could realize tunable delayed fluorescence emission in this carbazole-encapsulated biphenyl bisimide cyclophane in methylcyclohexane/carbon tetrachloride solutions with a quantum yield (QY) of up to 15.6%. Crystal structure analyses and solid-state photophysical studies validate the conclusions from our solution studies and provide insights into the delayed fluorescence emission mechanism.

Nano-encapsulation of epigallocatechin gallate using starch nanoparticles: Characterization and insights on in vitro micellar cholesterol solubility.

The present work investigates the in vitro cholesterol reduction bioactivity of epigallocatechin gallate (EGCG) prior to and after nano-encapsulation using potato starch nanoparticle (SNP) as wall material. EGCG encapsulation in potato SNPs was achieved through a green inclusion complexation method. The encapsulated EGCG was characterized for its morphology, thermal, and crystalline properties using FESEM, DSC, XRD, and Fourier transform infrared (FTIR) studies. The bioactivity of EGCG to reduce gut cholesterol was studied using in vitro micellar cholesterol solubility study. The encapsulated EGCG exhibited enhanced thermal and crystalline properties. The FESEM results indicated successful nano-encapsulation of EGCG at 20-120nm diameter. The melting point enhanced from 225.7°C in EGCG to 282.9°C in encapsulated EGCG. The crystallinity also enhanced and could be observed through the increased intensity in the encapsulated EGCG. The FTIR results affirmed a shifting of peaks at 3675, 2927, 1730, and 1646cm-1, which corresponds to formation of new H bonds and confirms successful encapsulation of EGCG in SNPs. Further, EGCG had significantly reduced the cholesterol concentration by 91.63% as observed through the in vitro micellar inhibition study. The encapsulated EGCG was not able to reduce cholesterol as observed in the in vitro micellar cholesterol solubility study. This effect occurred due to the unavailability of EGCG after it formed a complex with SNPs. PRACTICAL APPLICATION: This study first investigates the utilization of newly synthesized potato starch nanoparticles as a coating material for nano-encapsulation of EGCG. The enhanced thermal and crystalline properties of these nanoparticles contribute to improved attributes in the nano-encapsulated EGCG. Such properties hold promise for applications in functional food matrices subjected to high-temperature processing, including functional cookies, bread, and cakes. Furthermore, this research explores the bioactivity of EGCG concerning its capacity to reduce gut cholesterol levels. It also examines the potential application of nano-encapsulated EGCG in lowering gut cholesterol through a micellar solubility study.

Inclusion Complex of Gd(III) with β-Cyclodextrin and L-Tryptophan

An inclusion complex of gadolinium(III) with L-tryptophan (Trp) and β-cyclodextrin (β-CD) with the composition Gd(Trp)3Cl3∙3β-CD∙nH2O was synthesized. It was established that the complex is formed due to the entry of the aromatic part of the L-Trp molecule into the β-CD cavity, and the Gd3+ ions are located in the outer sphere.

A non-toxic inclusion complexation of loxoprofen with hydroxypropyl-β-cyclodextrin for complete solubility and anti-inflammatory efficacy

In recent days, there has been a significant demand for drugs that are easily soluble, non-toxic, safe, and biocompatible for human use. Recently, active pharmaceutical ingredient (API) complexes with cyclodextrins (CDs) and their derivatives have gained considerable attention. In line with this trend, we have developed an inclusion complex material for loxoprofen using hydroxypropyl derivatives of beta-cyclodextrin (Hyd-β-CD). The formation of the complex between loxoprofen (LXP) and Hyd-β-CD has been confirmed through changes in absorbance and fluorescence intensity, indicating a 1:1 stoichiometric ratio. The addition of Hyd-β-CD significantly enhanced the solubility of LXP, reflecting successful complexation. Proton NMR and ROESY analyses show that the phenyl group of LXP resides within the cavity of the Hyd-β-CD. Further validation is provided by DFT orientations and their associated energy parameters. Cell viability studies indicate that the increased solubility of the inclusion complex (IC) improves the bioavailability of the drug, while toxicity tests show that our IC material does not induce toxicity in normal cells. Moreover, the anti-inflammatory efficacy of LXP is markedly enhanced in its IC form. These findings underscore the potential of IC in extending the application of LXP, especially in pharmaceuticals, where the enhanced stability and efficacy of natural active ingredients and anti-inflammatory agents are crucial.

Variation of Cyclodextrin (CD) Complexation with Biogenic Amine Tyramine: Pseudopolymorphs of β-CD Inclusion vs. α-CD Exclusion, Deep Atomistic Insights.

Tyramine (TRM) is a biogenic catecholamine neurotransmitter, which can trigger migraines and hypertension. TRM accumulated in foods is reduced and detected using additive cyclodextrins (CDs) while their association characteristics remain unclear. Here, single-crystal X-ray diffraction and density functional theory (DFT) calculation have been performed, demonstrating the elusive pseudopolymorphs in β-CD inclusion complexes with TRM base/HCl, β-CD·0.5TRM·7.6H2O (1) and β-CD·TRM HCl·4H2O (2) and the rare α-CD·0.5(TRM HCl)·10H2O (3) exclusion complex. Both 1 and 2 share the common inclusion mode with similar TRM structures in the round and elliptical β-CD cavities, belong to the monoclinic space group P21, and have similar herringbone packing structures. Furthermore, 3 differs from 2, as the smaller twofold symmetry-related, round α-CD prefers an exclusion complex with the twofold disordered TRM-H+ sites. In the orthorhombic P21212 lattice, α-CDs are packed in a channel-type structure, where the column-like cavity is occupied by disordered water sites. DFT results indicate that β-CD remains elliptical to suitably accommodate TRM, yielding an energetically favorable inclusion complex, which is significantly contributed by the β-CD deformation, and the inclusion complex of α-CD with the TRM aminoethyl side chain is also energetically favorable compared to the exclusion mode. This study suggests the CD implications for food safety and drug/bioactive formulation and delivery.

Reactivities of 4-amino salicylic acid and its ‘Green’ inhibition into nano sized β-cyclodextrin for Anti-Tuberculosis drug delivery

In the present work, 4-amino salicylic acid (PAS) which is an oral antibiotic against tuberculosis is being investigated for its potential “Green” effectivity in trapped conditions within nano sized good solubilizing drug receptor. The process is totally “green” as no toxic materials, chemicals and solvent other than water has been used throughout the encapsulation /complexation process. Cyclodextrin glycosyltransferase (3CGT) and its by-product beta (β)-cyclodextrin (β-CD) usually act as nano sized good solubilizing agents for many drugs. In aqueous medium both 3CGT and β-CD can create drug: receptor complex by encapsulating the drug into its nano sized cavity and can increase the aqueous solubility of probe drug depending on the ionic strength. PAS was initially screened by its drug likeness properties by ADMET analysis. Structural analysis and chemical reactivity of PAS have been checked by density functional theory with basis set B3LYP/6-311G++*(d,p) in aqueous environment. The electronic properties (atomic charges, electrostatic potential, and uv–visible absorption & fluorescence analysis) have been studied to check the possibility of 1:1 complex formation between PAS: β-CD. To understand the type and strength of interactions between PAS and receptor, molecular docking and molecular dynamics simulations have been performed between PAS and cyclodextrin glycosyltransferase (3GGT). PAS has shown strong interaction possibilities both as 1:1 inclusion complex (PAS: β-CD) and as PAS: 3CGT complex. Our in-silico and experimental outcomes have recommended 4-amino salicylic acid’s better efficacy as a promising inhibitor inside cyclodextrin nano-cavity for targeting tuberculosis.

FUNCTIONALIZATION OF OUTDOOR COTTON TEXTILES: COMBINING FRAGRANCE AND UV PROTECTION THROUGH β-CYCLODEXTRIN DERIVATIVE INCLUSION COMPLEXES INFUSED WITH PEPPERMINT AND CLOVE ESSENTIAL OILS

The polyfunctionalization of cotton textiles for outdoor applications has been successfully achieved through the incorporation of complexes involving monochlorotriazine β-cyclodextrin (mono-CT β-CD) and essential oils of peppermint and clove, resulting in the creation of aromatic and UV protective ensembles. The β-cyclodextrin (β-CD) derivative was synthesized in vitro, followed by rigorous characterization and solubility testing to ensure its compatibility with water-based applications. To confirm the successful functionalization, the textiles were subjected to thorough characterization using techniques such as H-NMR and thermogravimetric analysis, verifying the attachment of inclusion complexes of mono-CT β-CD and essential oils onto the fabric. Furthermore, the release kinetics of the native aromatic oils from the cotton textiles were investigated, revealing superior retention of peppermint over that of clove. The impact of inclusion complexes on the release behavior and wash durability of essential oils was also assessed, demonstrating a significant enhancement in aroma retention, compared to unfunctionalized textiles. Additionally, the UV protection properties of the peppermint oil-treated cotton textiles exhibited improved performance against electromagnetic radiation in comparison with their untreated counterparts, further highlighting the efficacy of the polyfunctionalization process for enhancing both fragrance and UV protection in outdoor textiles.