Herein, a series of four amide-bonded hydroxyquinoline-substituted porphyrins have been prepared and characterized. Trends in the electronic structures are investigated by spectroscopic and electrochemical analysis to explore the effect of the functional amide-bonded hydroxyquinoline units. Also, the selective pH sensing properties were also performed and their plausible mechanism were also proposed. And the proposed mechanisms is the photoinduced electron transfer mechanism.
Axially bis-substituted silicon phthalocyanine was synthesized from the reaction of 2-(3,4-dimethoxy phenyl) ethanol and SiPcCl2. The structure of the compound was justified by FT-IR, 1 H NMR, 13 C NMR, UV-Vis, and mass spectra. The conglomeration action of the phthalocyanine compound was determined by UV-visible spectra at different concentrations and in different solvents. Some parameters of this axial silicon phthalocyanine compound were investigated by computational chemistry. Structural optimization of axial silicon phthalocyanine substituted with compound, HOMO-LUMO energies and MEP maps was performed by density functional theory (DFT) studies. In addition, a chemical bond analysis of the molecule was performed with quantum theory atom in molecules (QTAIM). Finally, a molecular docking study was applied to this new phthalocyanine molecule in its binding mechanism.
Axially bis-substituted silicon phthalocyanine was synthesized by the newly designed reaction. The structure was characterized. Some parameters of this axial silicon phthalocyanine compound were investigated and analyzes were made with DFT studies and QTAIM. Finally, molecular docking work was applied.
The interaction between psoralen (PSA) and cucurbit[8]uril (Q[8]) was studied by UV spectroscopy, fluorescence spectroscopy, infrared spectroscopy, 1H NMR and X-ray crystal diffraction. The results showed that PSA and Q[8] can form a 2:1 host–guest inclusion complex with a binding constant of 1.83 × 106 M−2. PSA and PSA2@Q[8] can be used as fluorescent probes to selectively recognize Fe3+. The recognition mechanism is due to the coordination effect of Fe3+, the electron transfer in PSA and PSA2@Q[8] reduces fluorescence intensity and leads to fluorescence quenching. The fluorescence intensity of PSA and PSA2@Q[8] showed a good linear correlation with the concentration of Fe3+ at 3.0 × 10–5–2.4 × 10–4 M and 6.0 × 10–6–4.2 × 10–5 M, and the limit of detection was 1.06 × 10–7 M and 1.05 × 10–8 M, respectively, which can quantitatively detect trace Fe3+ in aqueous solution.
Azo derivatives of calixarenes are mostly reported for the extraction of transition metal ions and as switchable receptors or sensors for Na+ and K+ ions to mimic the biological Na+/K+ ion pump. Only a few reports describe the drug-like potential of azo calixarenes. The current work is an attempt to explore the anticancer potential of three upper rims modified azo derivatives of calix[4]arene. Sulfaguanidine (SGC), sulfanilamide (SCM), and 4-amino-2-methylbenzoic acid (COX) groups were linked with calix[4]arene via azo linkage and their antiproliferative effect was evaluated against breast (MCF7 and MDA-MB-231), colon (HCT-116), and lung (A549) cancer cell lines using MTT assay. SGC showed antiproliferative effect on MCF7 and MDA-MB-231 breast cancer cells with IC50 values of 32.2 and 27.3 µM, respectively. SCM exerted an antiproliferative activity against MCF7, MDA-MB-231, and HCT-116 cells with IC50 values of 31.8, 50.1, and 28.03 µM, respectively, while COX did not show an antiproliferative effect against all the tested cell lines. The compounds were docked against Cyclin-Dependent Kinase-2 (CDK2) receptor (PDB ID 1FVT) for their possible interactions followed by in vitro analysis by MTT assay. CDK2 was selected as the target enzyme because of the structural similarities of the synthesized compounds with previously reported CDK2 potential inhibitors. The docking results supported the in vitro results for the two compounds. A proposed scheme for using the azo derivatives of calix[4]arene as prodrugs is suggested for further investigation.
Sugammadex a modified γ-cyclodextrin forms strong water-soluble complexes with steroid neuromuscular blockers (NMBs) such as Rocuronium and Vecuronium, creating a concentration gradient that favors the displacement of these drugs from the neuromuscular junction to the plasma, quickly reversing the neuromuscular obstruction. This work described the comparative evaluation between two formulations of Sugammadex solution from Blau Farmacêutica S/A compared to reference formulation Bridion®, by Nuclear Magnetic Resonance (NMR) 1H and DOSY techniques. The formulations were evaluated in presence of Rocuronium and Vecuronium in the stoichiometric proportions of 1:1 and 1:0.4 for both NMBs. NMR 1H spectra of the formulations Blau and Bridion® did not show significant variations of chemical shifts showing similar physicochemical parameters. Chemical shifts and diffusion coefficients of NMBs were influenced by the presence of Sugammadex when compared to NMBs formulations in the absence of any cyclodextrin, directly demonstrating the strong intermolecular interaction associated with the host molecule in a high proportion. No significant variation in the diffusion coefficients of the key components between formulations in the presence of NMBs in the equimolar 1:1 and 1:04 w/w ratios was observed. The constants Ka and KD were determined and presented 16.7 and 0.06 mM values respectively, according to literature for this system.
To develop an open-chain host that can accommodate organic molecule guests via the formation of a recognition space, such as a pseudo-cyclic structure in the solid state, we designed and synthesized host molecules 4 and 5 comprising sulfur- and sulfinyl-bridged salicylic acids. X-ray structural analysis revealed that compound 5 affords the desired pseudo-cyclic structure in the solid state by the association of two of its molecules via syn-oriented salicylic acid units, presumably owing to the dipole repulsion against its sulfinyl group. Host 5 successfully formed inclusion crystals with specific organic molecules such as chloroform and 1,1,2,2-tetrachloroethane. We observed conformational and packing structure flexibility of host 5 based on the structure of guest molecules. 5·CHCl3 and 5·[CHCl2CHCl2]3 formed columnar and sheet structures, respectively, because of the differences in their host–guest interactions and the size of guest molecules.
Eucalyptus citriodora is one of the most widely used essential oils (EOs) because of its various antimicrobial, antioxidant and anti-inflammatory activities. However, its limited aqueous solubility restricts its use. The aim of this study was to develop supramolecular formulations able to retain E. citriodora EO in solution. For this purpose, new cyclodextrin (CD) polymers were synthesized and characterized using gel permeation chromatography, FTIR and NMR spectroscopies. Their retention ability toward E. citriodora in non-conventional green media (deep eutectic solvent (DES):water mixture), more precisely choline chloride:urea DES:water (70:30 wt%), was evaluated and compared to the corresponding native CD [β-cyclodextrin (β-CD)] or CD derivatives [hydroxypropylated-β-cyclodextrin (HP-β-CD) and low methylated-β-cyclodextrin (CRYSMEB)] using static headspace-gas chromatography (SH-GC). All the studied formulations showed a great capacity to retain and reduce the volatility of E. citriodora. The various polymers showed divergent retention efficiencies.
Metal ion sensing is the most significant research to overcome the grievous effects caused by metals on the earth’s ecosystem and living organisms. Since β-cd is the widely used host molecule for metal ion sensing, the role of β-cd in the 27 reported chemosensor:β-cyclodextrin systems are analyzed. The main objective of this review is to understand the role of β-cd in metal ions sensing by analyzing the selectivity, sensitivity, and mode of encapsulating the chelating moiety through spectrophotometric, and spectrofluorometric techniques. The matrix, medium, and mechanism reported for the 27 chemosensor:β-cyclodextrin systems are studied and it is observed that the rigid fit offered by the β-cd enhances the metal ion sensing performance of the chemosensors.
The novel thiophene-chalcone compound (2), phthalonitrile derivatives bearing thiophene-chalcone group (3 and 4) and their zinc (II) (ZnPcs) (3a and 4a) and magnesium (II) (MgPcs) (3b and 4b) phthalocyanine compounds were synthesized in this study. The structure of all these new compounds were elucidated by spectroscopic techniques like IR, 1 H NMR, 13 C NMR (for compounds 2, 3 and 4), MALDI–TOF mass and UV-Vis. The fluorescence quantum yields and lifetimes (photophysical properties), and the singlet oxygen and photodegradation quantum yields (photochemical properties) of thiophene bearing chalcone substituted ZnPcs (3a and 4a) and MgPcs (3b and 4b) were studied in DMSO (dimethylsulfoxide) to determine if they are convenient photosensitizers for photodynamic therapy (PDT) applications.
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