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The aim of this study was to investigate the genotoxic effect of Propineb fungicide at different concentrations (0.167, 0.335 and 0.670 mg L−1) and different treatment times (24, 48, 72 and 96 h) on Danio rerio. At the end of the treatment periods, blood was collected from the fish with a heparin injector; smear preparations were prepared, fixed and stained. In the prepared preparations, the numbers of cells with MN and erythrocyte nucleus abnormalities were examined. It was found that propineb increased micronucleus formation at all treatment times and concentrations and induced the formation of erythrocytes with morphological abnormal nuclei such as segmented, kidney-shaped, notched, vacuolated nuclei and binucleated. The increase in micronucleus formation and the number of erythrocytes with abnormal nuclei were found to be concentration and treatment time-dependent. In conclusion, in this study, Danio rerio erythrocytes were used to evaluate the genotoxic effects of propineb fungicide on aquatic organisms, which have an important place in environmental risk assessment criteria. Since fungicides used in agricultural control such as propineb may have the potential to be genotoxic to aquatic organisms, the results of toxicity tests should be taken into consideration in the selection and use of concentrations of these chemicals. [ABSTRACT FROM AUTHOR]

Using single‐source precursor route, this work reports the synthesis of the novel chalcogenide heterosystem, i.e., BaS:CoS:La2S3 trichalcogenide heterosystem. With the narrowed band gap energy, BaS:CoS:La2S3 expresses excellent photonic response with 3.47 eV of tailored band gap resulting from chemical synergism. This chalcogenide is marked by superior crystallinity and possessed an average crystallite size of 18.29 nm. Morphologically, BaS:CoS:La2S3 exists in the form of the roughly spherical grains arranged in the irregular manner. The developed chalcogenide is assessed for charge storage by fabricating the electrode using a nickel form as a support. In a 0.1 m KOH background electrolyte, the BaS:CoS:La2S3 adorns electrode excelled in achieving a specific capacitance of 967.24 F g−1. In addition, this trichalcogenide expresses the specific power density of 1659 W kg−1. Fabricated electrode retains original capacitance after different cycles. Regarding electrode–electrolyte interactions, the fabricated electrode shows minimal resistance, with an equivalent series resistance (Rs) of 1.42 Ω as indicated by impedance studies. Additional circuit elements, including CPE (Yo = 2.17 × 10−04, n = 0.71) and Rct (6.97 Ω cm−2), are obtained after circuit fitting for the BaS:CoS:La2S3 trichalcogenide decorated electrode. Exhibiting stable behavior for 43 h, the synthesized material demonstrates profound durability and functionality. [ABSTRACT FROM AUTHOR]

N,N‐didodecylammonium N,N‐didodecyldithiocarbamate (AmDTC‐C12C12) underwent self‐assembly to form a CatAnionic vesicular nanoreactor in water. AmDTC‐C12C12 can be readily prepared by condensation between N,N‐didodecylamine and carbon disulfide. Previously, the cascade Michael addition/hemiketalization/retro‐Claisen fragmentation was reported, but it required petroleum‐based organic solvents as reaction media. Herein, the application of AmDTC‐C12C12 in aqueous cascade synthesis is investigated. Initially, we explored the catalytic activity of AmDTC‐C12C12 (10 mol %) in the synthesis of 4H‐chromene through a double‐cascade Michael addition/hemiketalization. The reaction occurred in water at room temperature using 2‐hydroxy‐trans‐β‐nitrostyrene as Michael acceptor and acetylacetone as Michael donor, yielding 2‐chromanol intermediates. Subsequent acidic dehydration of 2‐chromanols produced 4H‐chromenes with moderate yields (34–60 %) and phenyl acetates of γ‐nitro ketone as co‐products (13–31 %), deriving from retro‐Claisen fragmentation. Surprisingly, using Michael donors with aromatic moieties on the 1,3‐dicarbonyls resulted in spontaneous triple‐cascade Michael addition/hemiketalization/retro‐Claisen fragmentation in water without the need for acidic dehydration. The γ‐nitro ketones were obtained as sole products, with no detection of 4H‐chromenes, in moderate to high yields (24–84 %) for symmetrical 1,3‐dicarbonyl containing two aromatic groups. Unsymmetrical 1,3‐dicarbonyl bearing aromatic/aliphatic or aromatic/aromatic groups afforded γ‐nitro ketones in favorable yields (73–97 %). [ABSTRACT FROM AUTHOR]

A potassium 4-(ethoxycarbonyl)phenyldithiocarbamate, (4-etphdtc), and 6-ethoxybenzothiazol)-dithiocarbamate, (6-etbedtc), ligands have been isolated and four metal dithiocarbamate complexes of the type [M(4-etphdtc)2] and [M(6-etbedtc)2] (M = Zn, Cd;) were synthesized and characterized by elemental analysis and spectroscopic techniques (FT-IR,1H and13C{1H}-NMR, HRMS, UV–vis). Thermogravimetric studies of all four complexes were performed and the final product of the thermal decomposition was metal sulfides. The theoretical study with density functional theory (DFT) has been utilized to optimize the structures of the complexes for HOMO–LUMO energy calculation. Non-bonding orbitals (NBO) analysis was performed to determine the numerous hyper-conjugative interactions responsible for the stability of the compound. In addition, Molecular Electrostatic Potential (MEP) analysis was conducted to identify the compounds' electron-rich, electron-poor, reactive sites, and bonding characteristics. The Electron Localization Function (ELF), and AIM Charges are also calculated. In vitro cytotoxicity, the complexes were examined against cervical cancer cells (HeLa) to assess their reactivity. Molecular docking studies were conducted to confirm the biological activity by simulating the binding orientation and affinity of the ligands and their complexes against VEGFR-2 kinase, The investigated ligands interact with the binding site as; hydrophilic (Lys868, Glu885, His1026, Cys1045, and Asp1046) and hydrophobic (Val889 and Leu889) for 4-etphdtc; hydrophilic (Lys868, Glu885, Cys1045, and Asp1046) and hydrophobic (Val889, Leu889, Leu1035, and Phe1047) for 6-etphdtc. The calculated binding free energy values for Zn(4-etphdtc)2 and Zn(6-etphdtc)2complexes are – 9.700 kcal/mol, – 10.003 kcal/mol, respectively. [ABSTRACT FROM AUTHOR]

An array of mononuclear dithiocarbamate complexes [MII{k2S^S‐S2CN(R)CH2C6H4OH}2] (R=2‐picolyl, M=NiII1, CuII2, ZnII3, R=3‐picolyl, M=NiII4, CuII5, ZnII6); incorporating heterocyclic backbone were synthesised from (2‐hydroxybenzyl)(2‐picolyl)amine (HL1) and (2‐hydroxybenzyl)(3‐picolyl)amine (HL2) precursors. The formulation of these complexes was examined using various spectroscopic and analytical techniques (1H NMR, 13C NMR, FTIR, UV‐visible, Fluorescence, TGA/DTA) and further corroborated by DFT level calculation. Notably, precursors HL1 and HL2 exhibits maximum emission in the visible nm region (ca 502 and 408 nm) upon excitation of ultraviolet radiation at ~280 nm with concomitant Stokes shift ca 220 and 128 nm, respectively. The emission properties of these evidently suppressed after complexation with metal ions. Stability of 1–6 were determined by thermogravimetric analysis. The magnetic moment along with UV‐visible of 1–6 suggests square‐planar environment around NiII and CuII and tetrahedral environment around ZnII in 1–6 which is in accord with their optimized geometries. Compounds were screened for in‐ vitro antimicrobial activity against E. coli, P. aeruginosa, S. aureus, S. pyogenes, C. albicans, A. niger, A. clavatus by broth dilution method. Molecular docking study was performed to rationalize the results. [ABSTRACT FROM AUTHOR]

An array of mononuclear dithiocarbamate complexes [MII{k2S^S‐S2CN(R)CH2C6H4OH}2] (R=2‐picolyl, M=NiII1, CuII2, ZnII3, R=3‐picolyl, M=NiII4, CuII5, ZnII6); incorporating heterocyclic backbone were synthesised from (2‐hydroxybenzyl)(2‐picolyl)amine (HL1) and (2‐hydroxybenzyl)(3‐picolyl)amine (HL2) precursors. The formulation of these complexes was examined using various spectroscopic and analytical techniques (1H NMR, 13C NMR, FTIR, UV‐visible, Fluorescence, TGA/DTA) and further corroborated by DFT level calculation. Notably, precursors HL1 and HL2 exhibits maximum emission in the visible nm region (ca 502 and 408 nm) upon excitation of ultraviolet radiation at ~280 nm with concomitant Stokes shift ca 220 and 128 nm, respectively. The emission properties of these evidently suppressed after complexation with metal ions. Stability of 1–6 were determined by thermogravimetric analysis. The magnetic moment along with UV‐visible of 1–6 suggests square‐planar environment around NiII and CuII and tetrahedral environment around ZnII in 1–6 which is in accord with their optimized geometries. Compounds were screened for in‐ vitro antimicrobial activity against E. coli, P. aeruginosa, S. aureus, S. pyogenes, C. albicans, A. niger, A. clavatus by broth dilution method. Molecular docking study was performed to rationalize the results. [ABSTRACT FROM AUTHOR]

Fungicides based on dithiocarbamates have been used to protect crops from fungal diseases for more than half a century. The purpose of this work was to show the potential impact of improper potato storage on the analysis of mancozeb and other dithiocarbamates. The resulting field samples were divided into two parts. The first part was subjected to sample preparation without violation of storage conditions. Sample preparation of the second part of the sample was carried out after artificially simulated storage violation conditions. The method for the analysis of dithiocarbamates is based on the acid hydrolysis of the sample with the formation of carbon disulphide and its subsequent analysis using GC-FPD. The results of the analysis showed the content in the experimental and control samples of a large amount of carbon disulphide, which is not a product of the hydrolysis of mancozeb. Thus, it is not possible to estimate the correct amount of mancozeb. [ABSTRACT FROM AUTHOR]

A method to assemble 2‐aminobenzoxazoles via iron‐catalyzed redox condensation of amines, carbon disulfide and 2‐nitrophenols is reported. The reaction features advantages of environmentally friendly iron catalyzed conditions, readily available starting materials, and excellent atom‐, step‐ and redox‐ economy compared to known protocols. Experimental investigation suggests a mechanism encompassing iron‐catalyzed reduction of the nitro group of 2‐nitrophenols by the dithiocarbamate group from amine‐CS2 adduct. [ABSTRACT FROM AUTHOR]

Abstract In this study, nineteen thioanhydrides were synthesized from the S-acylation reaction of sodium dithiocarbamates with various acyl chlorides in chloroform at room temperature. The synthesized thioanhydrides were evaluated for their growth-stimulating and phytotoxic activities. Benzoic (1a), 4-methoxy- (1b), 4-chloro- (1c), 2-bromo- (1e), 4-fluoro- (1f.) and 4-nitrobenzoic 1H-1,2,4-triazole-1-carbothioic thioanhydrides (1 g) showed moderate to excellent growth-stimulating activity, along with this (1c) exhibited excellent phytotoxic activity, 2,4-dichlorobenzoic 1H-1,2,4-triazole-1-carbothioic thioanhydride (1d) and 2,4-dichlorobenzoic pyrrolidine-1-carbothioic thioanhydride (2b) demonstrated inhibiting and moderate phytotoxic activities. Thioanhydrides (1a-c, 1f., 1 g) exhibited excellent germination energy and germination capacity of wheat seeds: 1a 82 and 90%, 1c 80 and 84%, 1 g 82 and 90% (0.01 mg/ml); 1b, 1 g 78 and 94%, 1c 78 and 90%, 1f. 80 and 94% (0.1 mg/ml). Thioanhydride (1e) showed moderate activity, germination energy and germination capacity were 72 and 76% (0.1 mg/ml), 78 and 84% (0.01 mg/ml). Thioanhydride (1d) demonstrated activity as a growth inhibitor with germination energy, and germination capacity 54 and 58% (0.1 mg/ml), 44 and 42% (0.01 mg/ml). Thioanhydride (1c) exhibited excellent phytotoxic activity analogically to herbicide 2,4-D only on lettuce seeds. Compounds (1d and 2b) were moderately active, inhibiting the growth of lettuce and bent grass seedlings.

The complex compound dithiocarbamate exhibits various biological activities, including anticancer, antibacterial, antifungal, and antioxidant properties. Dibutyl tin (IV) N-ethyl benzyl dithiocarbamate was synthesized to overview its structure and evaluate its antibacterial activity against Salmonella typhimurium ATCC 14028 and Propionibacterium acnes. This compound was synthesized via an in situ method by adding dibutyl tin (IV) dichloride, N-ethylbenzylamine, and carbon disulfide, forming a precipitate, which was then dried to yield a white powder. This powder can also be crystallized. The compound was characterized using FTIR, 1H NMR, and 13C NMR spectroscopy, along with antibacterial activity testing using the disc diffusion method. The FTIR analysis revealed characteristic absorption bands at 1111.00 cm-1 (C-N), 731.02 cm-1 (C-S), 2954.95 cm-1 (C-H), 1602.85 cm-1 (C=C), 360.69 cm-1 (Sn-S), and 567.07 cm-1 (Sn-C). The 1H NMR spectrum showed chemical shifts at 0-3.8570 ppm (δ CH3), 5.0032-5.1472 ppm (δ N-CH2), and 7.2780-7.3607 ppm (δ C6H5). The 13C NMR spectrum displayed signals at 0-34.5610 ppm (δ CH3), 48.6398-56.9247 ppm (δ N-CH2), 127.6651-135.7665 ppm (δ C6H5), and 201.7568 ppm (δ CS2). The antibacterial activity of dibutyl tin (IV) N-ethyl benzyl dithiocarbamate was assessed, revealing inhibition zones against Salmonella typhi of 6.78 mm (100 ppm), 7.36 mm (120 ppm), and 7.76 mm (140 ppm), categorizing the activity as moderate. Against Propionibacterium acnes, inhibition zones were 1.8 mm (100 ppm), 1.88 mm (120 ppm), and 2.13 mm (140 ppm), categorizing the activity as weak. Based on these findings, it can be concluded that dibutyl tin (IV) N-ethyl benzyl dithiocarbamate can be synthesized to form an octahedral structure and exhibits antibacterial activity. However, it is not yet suitable for use as a new antibiotic.

Background and purpose: Among the different categories of antifungal drugs, azole antifungals have received more attention due to their broad spectrum, high potency, and acting on specific target enzyme. Fluconazole is one of these drugs that as a bis-triazole, was the first triazole drug to enter the market. New-generation antifungal drugs such as albaconazole and voriconazole have been designed by replacing one of the triazole rings of fluconazole with other heterocycles. Based on this strategy, in this research, a new derivative of fluconazole in which a triazole residue of fluconazole is replaced by 4-benzylpiperazine dithiocarbamate was synthesized and its effects were evaluated in vitro. Materials and methods: The desired final compound (6) was obtained from the reaction of two key intermediates, oxirane, and N-benzylpiperazine, in the presence of carbon disulfide and triethylamine in ethanol. To prepare the oxirane derivative, the reaction of a ketonic compound namely 1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl) ethan-1-one with trimethylsulfoxonium iodide was used. On the other hand, for the synthesis of N-benzyl piperazine, benzyl chloride was refluxed with the excess of piperazine. It should be noted that the purification of the compounds was done with common methods of extraction and recrystallization and there is no need for chromatography. The structure of the final synthesized compound was confirmed by infrared (IR) nuclear magnetic resonance (NMR) and mass spectrometry (MS). The antifungal activity of the synthesized compound was investigated in comparison with fluconazole against several species of pathogenic fungi sensitive to fluconazole, including Candida albicans, Candida glabrata, Candida parapsilosis, Candida krusei, and Candida tropicalis, as well as fluconazole-resistant isolates, and the minimum inhibitory concentration (MIC) was determined in vitro by broth micro-dilution method. In addition, the hemolytic effect on red blood cells and cytotoxicity on HepG2 cells were investigated for this compound. The docking mode of the target compound with lanosterol 14α-demethylase (CYP51) enzyme was also studied. Results: Preliminary investigation of antifungal effects on ten fungi strains sensitive to fluconazole showed that the target compound with MIC values between 0.063 and 1 μg/ml has strong antifungal effects on C. albicans, C. glabrata, C. parapsilosis, C. krusei, and C. tropicalis. In general, its antifungal activity was 4-64 times more than that of fluconazole. Also, the compound showed a good anti-Candida profile against fluconazole-resistant species. While the MIC values of fluconazole against C. albicans and C. krusei isolates were equal to or greater than 64 μg/ml, compound 6 effectively inhibited the growth of C. albicans and C. krusei resistant to fluconazole at concentrations of 8 or 16 μg/ml. The MIC value of this compound against C. parapsilosis was equal to 0.5 μg/ml. The results of in vitro hemolysis and cytotoxicity tests also showed that this compound is as safe for human cells as fluconazole. The docking study showed that the designed compound can interact more tightly with the lanosterol 14α-demethylase enzyme due to the presence of a benzylpiperazine dithiocarbamate scaffold in its structure. Conclusion: According to the obtained results, the compound synthesized in this study is a suitable candidate for conducting in vivo tests and other preclinical and pharmacokinetic tests to discover a new antifungal drug.

Three novel organotellurium (IV) derivatives of diphenyldithiocarbamate, C4H8Te[(CS2) N(C6H5)2]2(1), (C2H5)2Te[(CS2) N(C6H5)2]2(2), and C4H7(CH3)Te[(CS2) N(C6H5)2]2(3) have been synthesized by the reaction of sodium salt of diphenyl dithiocarbamate with C4H8TeI2, (C2H5)2TeI2, and C4H7(CH3)TeI2 respectively. The synthesized compounds 1–3 were characterized by elemental analysis, IR, 1H NMR, and 13C{1H} NMR spectroscopic studies. The antimicrobial efficacy of compounds 1–3 was examined against selected bacterial and fungal strains using broth microdilution and disc diffusion methods. Penicillin and amphotericin B were used as a positive control for bacterial and fungal strains respectively. The highest activity against bacterial strains was shown by compound 3 while against the fungal strain compound 1 showed the highest activity with a MIC value of 6.25 µg/ml. However, all compounds showed high to moderate antimicrobial activity. [ABSTRACT FROM AUTHOR]

The fast and effective monitoring of agrochemical residues is essential for assuring food safety, since many agricultural products are sprayed with pesticides and commercialised without waiting for the pre-harvest interval. In this study, we investigated the use of spectral reflectance combined with principal component analysis (PCA) and partial least squares discriminant analysis (PLS-DA) to evaluate the discrimination of fungicide-contaminated lettuces, considering three maximum residue limits (MRLs) [3.5, 5, and 7 mg carbon disulphide (CS2) kg−1]. The non-systemic Mancozeb fungicide (dithiocarbamate) was adopted in this research. Spectral reflectance (Vis/NIR) was measured by a hand-held spectrometer connected to a clip probe with an integrating sphere. The lettuce spectra were pre-treated (centring, standard normal variate, and first derivative) before data processing. Our findings suggest that PCA recognised inherent similarities in the fungicide-contaminated lettuce spectra, categorising them into two distinct groups. The PLS-DA models for all MRLs resulted in high accuracy levels, with correct discriminations ranging from 94.5 to 100% for the external validation dataset. Overall, our study demonstrates that spectroscopy combined with discriminating methods is a promising tool for non-destructive and fast discrimination of fungicide-contaminated lettuces. This methodology can be used in industrial food processing, enabling large-scale individual analysis and real-time decision making. [ABSTRACT FROM AUTHOR]

In the current work, we report the synthesis and characterization of new dithiocarbamate complexes derived from 1,2-benzoisothiazol-3(2H)-one (BitH). The ligand was synthesized by treating the BitH with carbon disulfide in a basic solution. The NMR technique confirmed the preparation of the ligand. The treatment of the BitdtcNa with the metal salt’s solution afforded the complexes of the type [M(Bit-dtc)2]; M = Zn, Cd, Hg, Pd, and Pt. The complexes were characterized via FT-IR and 1 H-NMR techniques. The Zn, Pd, and Pt complexes were investigated theoretically, and some of their quantum properties were determined. These parameters include HOMO-LUMO energies, electron affinity, ionization potential, chemical hardness, dipole moment and the total energies of the optimized structures. Moreover, the surface structure of Zn and Hg complexes were investigated by SEM and XRD techniques. The SEM pattern showed a cubic structures for the Zn complex while the Hg complex appeared as a nano rods structure. The calculated average particle sizes for Zn and Hg complexes were 23 and 26 nm, respectively. [ABSTRACT FROM AUTHOR]

The complex compound dithiocarbamate exhibits various biological activities, including anticancer, antibacterial, antifungal, and antioxidant properties. Dibutyl tin (IV) N-ethylbenzyl dithiocarbamate was synthesized to overview its structure and evaluate its antibacterial activity against Salmonella typhimurium ATCC 14028 and Propionibacterium acnes. This compound was synthesized via an in situ method by adding dibutyl tin (IV) dichloride, N-ethylbenzylamine, and carbon disulfide, forming a precipitate, which was then dried to yield a white powder. This powder can also be crystallized. The compound was characterized using FTIR, ¹H NMR and 13C NMR spectroscopy, along with antibacterial activity testing using the disc diffusion method. The FTIR analysis revealed characteristic absorption bands at 1111.00 cm-1 (C-N), 731.02 cm-1 (C-S), 2954.95 cm-1 (C-H), 1602.85 cm-1 (C=C), 360.69 cm-1 (Sn-S), and 567.07 cm-1 (Sn-C). The ¹H NMR spectrum showed chemical shifts at 0-3.8570 ppm (δ CH3), 5.0032-5.1472 ppm (δ N-CH2), and 7.2780-7.3607 ppm (δ C6H5). The 13C NMR spectrum displayed signals at 0-34.5610 ppm (δ CH3), 48.6398-56.9247 ppm (δ N-CH2), 127.6651-135.7665 ppm (δ C6H5), and 201.7568 ppm (δ CS2). The antibacterial activity of dibutyl tin (IV) N-ethylbenzyl dithiocarbamate was assessed, revealing inhibition zones against Salmonella typhi of 6.78 mm (100 ppm), 7.36 mm (120 ppm), and 7.76 mm (140 ppm), categorizing the activity as moderate. Against Propionibacterium acnes, inhibition zones were 1.8 mm (100 ppm), 1.88 mm (120 ppm), and 2.13 mm (140 ppm), categorizing the activity as weak. Based on these findings, it can be concluded that dibutyl tin (IV) N-ethylbenzyl dithiocarbamate can be synthesized to form an octahedral structure and exhibits antibacterial activity. However, it is not yet suitable for use as a new antibiotic. [ABSTRACT FROM AUTHOR]

Indium(III) complex of N-methyl-N-ethanol dithiocarbamato ligand has been synthesized and characterized by single crystal X-ray diffraction technique. The analysis reveals an aesthetically supramolecular layer that sits between adjacent molecules, resulting in indium atoms arranged as regular hexagons, like beehives. Several intermolecular interactions within the crystal were quantified using Hirshfeld surface analysis, which demonstrates H···H contacts as the most common type of interaction. Energy frameworks were constructed by using various intermolecular interaction energies to probe the stability and nature of the dominant energy in the complex. The growth morphology of the crystal was calculated using Dreiding forcefield and it shows that the morphologically dominant growth surfaces in vacuum are (0 0 2), (1 0 –1), (1 0 1), (0 1 1) and (1 1 0), respectively. The electronic structure and optical properties of the complex were explored using the Density Functional Theory (DFT), confirming it as a direct bandgap semiconductor with a predicted bandgap of 3.072 eV. The experimental optical gap is 3.38 eV. Optical anisotropic features of the complex, aligning with its monoclinic structure, were identified via analysis of the dielectric function across the [100], [010], and [001] crystallographic directions. The dielectric function's imaginary part was connected to electronic transitions, indicating at least five distinct interbond transitions, with the first one within the visible range. The refractive index, extinction coefficient, absorption coefficient, and reflectivity were evaluated, indicating low absorption in the visible spectrum and reflection in the 0–16 eV range. Consequently, the complex presents promising potential for photovoltaic applications. [ABSTRACT FROM AUTHOR]

Background and purpose: Among the different categories of antifungal drugs, azole antifungals have received more attention due to their broad spectrum, high potency, and acting on specific target enzyme. Fluconazole is one of these drugs that as a bis-triazole, was the first triazole drug to enter the market. New-generation antifungal drugs such as albaconazole and voriconazole have been designed by replacing one of the triazole rings of fluconazole with other heterocycles. Based on this strategy, in this research, a new derivative of fluconazole in which a triazole residue of fluconazole is replaced by 4-benzylpiperazine dithiocarbamate was synthesized and its effects were evaluated in vitro. Materials and methods: The desired final compound (6) was obtained from the reaction of two key intermediates, oxirane, and N-benzylpiperazine, in the presence of carbon disulfide and triethylamine in ethanol. To prepare the oxirane derivative, the reaction of a ketonic compound namely 1-(2,4-difluorophenyl)-2-(1H-1,2,4- triazol-1-yl) ethan-1-one with trimethylsulfoxonium iodide was used. On the other hand, for the synthesis of N-benzyl piperazine, benzyl chloride was refluxed with the excess of piperazine. It should be noted that the purification of the compounds was done with common methods of extraction and recrystallization and there is no need for chromatography. The structure of the final synthesized compound was confirmed by infrared (IR) nuclear magnetic resonance (NMR) and mass spectrometry (MS). The antifungal activity of the synthesized compound was investigated in comparison with fluconazole against several species of pathogenic fungi sensitive to fluconazole, including Candida albicans, Candida glabrata, Candida parapsilosis, Candida krusei, and Candida tropicalis, as well as fluconazole-resistant isolates, and the minimum inhibitory concentration (MIC) was determined in vitro by broth micro-dilution method. In addition, the hemolytic effect on red blood cells and cytotoxicity on HepG2 cells were investigated for this compound. The docking mode of the target compound with lanosterol 14α-demethylase (CYP51) enzyme was also studied. Results: Preliminary investigation of antifungal effects on ten fungi strains sensitive to fluconazole showed that the target compound with MIC values between 0.063 and 1 μg/ml has strong antifungal effects on C. albicans, C. glabrata, C. parapsilosis, C. krusei, and C. tropicalis. In general, its antifungal activity was 4-64 times more than that of fluconazole. Also, the compound showed a good anti-Candida profile against fluconazole-resistant species. While the MIC values of fluconazole against C. albicans and C. krusei isolates were equal to or greater than 64 μg/ml, compound 6 effectively inhibited the growth of C. albicans and C. krusei resistant to fluconazole at concentrations of 8 or 16 μg/ml. The MIC value of this compound against C. parapsilosis was equal to 0.5 μg/ml. The results of in vitro hemolysis and cytotoxicity tests also showed that this compound is as safe for human cells as fluconazole. The docking study showed that the designed compound can interact more tightly with the lanosterol 14α-demethylase enzyme due to the presence of a benzylpiperazine dithiocarbamate scaffold in its structure. Conclusion: According to the obtained results, the compound synthesized in this study is a suitable candidate for conducting in vivo tests and other preclinical and pharmacokinetic tests to discover a new antifungal drug. [ABSTRACT FROM AUTHOR]

Ensuring the safety of wine as worldwide major beverage commodity is of paramount importance for many control institutions and research groups. This study delves into the elemental composition of Czech wines, with a particular focus on wines from organic production, to comprehensively assess their safety in terms of elemental contaminants. The investigation aims to shed light on potential risks associated with trace elements and heavy metals in wines and to compare these risks between conventionally produced and organically produced wines. The work further focuses on major nutritionally important elements in wine. The aim of this article was screening of elemental composition (Mg, Ca, Cr, Zn, Pb, Cd, Co, Mn, Fe, Cu, Ni, Al, P) of Czech white wines (Moravia region) of different varieties and vintages. Total of 45 samples of different vintage and varieties were analyzed. 35 samples were conventionally produced, 10 samples were produced in the organic production regime. Elemental composition comparison of organic and conventional wines was evaluated. Inductively coupled plasma optical emission spectrometry (ICP-OES) was used for the analysis of wine. Analysis of variance (ANOVA) and principal component analysis (PCA) were used for the data evaluation. Results of this study extended the knowledge about the elemental composition of Czech wines and presents the comparison with wines from different important wine regions. Results showed that Czech wines are not deviating fundamentally from wines from Europe, Australia, and South America in terms of concentration of Mg, Ca, K, P, Zn, Pb, Cd, Co, Mn, Fe, Cu, Ni and Al. Important fact, connected to food safety, is that all tested wines complied with national and European legislation and with OIV limits. Statistically significant differences were found in case of Zn, Ni, Mn, Al, Cd and Mg on significancy level 0.05. Except magnesium, higher concentrations of these metals were found in samples of conventional wines. A more in-depth analysis has attributed these differences to application of synthetic pesticides, for example dithiocarbamate mancozeb. [ABSTRACT FROM AUTHOR]

Breast cancer is a non-communicable disease but dangerous for women, and research on anti-breast cancer drug compounds is being investigated. Mn(II)Prolinedithiocarbamate (MnProDtc) complex was synthesized and characterized in cytotoxicity and in silico assay by molecular docking. Dithiocarbamate ligand plays an important role as an anticancer agent. Melting point determination, conductivity, UV–Vis spectroscopy, FT-IR spectroscopy, XRD, and HOMO–LUMO have been studied. The binding of MnProDtc to cancer cells was examined by molecular docking, showing that the active sites of the MCF-7 strain, namely the protein O(6)-methylguanine-DNA methyltransferase (MGMT), caspase-8, and the estrogen receptor, bind to the complex. The results of the cytotoxic test of MCF-7 cancer cells undergoing apoptosis at a concentration of 37.50 μg/ml with an IC50 value of 453.96 μg/ml showed moderate anticancer activity in MCF-7 cancer cells. [ABSTRACT FROM AUTHOR]

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Elemental gold was formed by thermolysis of gold(III) dithiocarbamate single‐source precursors, which exist as two complexes. The complexes were readily synthesised from the reaction between chloroauric acid and sodium di‐isopropyldithiocarbamate and could be isolated from each other. The thermal decomposition processes were evaluated using thermogravimetry and electrical resistance measurements. The structure and purity of the resultant gold was examined using scanning electron microscopy. The resultant gold materials were drastically different and dependent on the thermolysed complex. [ABSTRACT FROM AUTHOR]

Four organoruthenium(II) arene dithiocarbamate complexes: RuCl(piperidine dithiocarbamate)(p-cymene), C1; RuCl(1-phenylpiperazine dithiocarbamate)(p-cymene), C2, RuCl(ethylphenyl dithiocarbamate)(p-cymene), C3; RuCl(4-benzylpiperidine dithiocarbamate)(p-cymene), C4 were synthesized and characterized by elemental analysis, UV-Vis, FTIR, NMR and mass spectroscopic techniques. Spectroscopic data indicate that the complexes are four coordinate tetrahedral geometry consisting of one dithiocarbamato anion, p-cymene and a chlorido ligand around the ruthenium(II) ion. The dithiocarbamato anions coordinate the ruthenium(II) ions isobidentately. The cytotoxic effects of the compounds were assessed against human cervical cancer (HeLa) and human lung fibroblast (MRC5-SV2) cell lines using the 3-(4,5-dimethylthiazol-2-yl)−2,5-diphenyl tetrazolium bromide (MTT) assay. Only two compounds, C1 and C3 showed potent cytotoxicity after 48 h treatment. C1 was the most potent, with IC50 values of 6.7 ± 2.3 µM and 8.1 ± 0.8 µM against the HeLa and MRC5-SV2 cells, respectively, while C3 had IC50 values of 11.5 ± 3.1 µM and 10.3 ± 1.3 µM, respectively. Remarkably, compared to cisplatin (used as the reference anticancer drug), C1 was twice more potent against HeLa cells and more than five times more potent against MRC5-SV2 cells, while C3 was nearly equipotent with cisplatin against HeLa cells but five times more potent against MRC5-SV2 cells. These two compounds exhibited good potential as anticancer agents, thus warranting further studies. [ABSTRACT FROM AUTHOR]

Three homoleptic Hg(S2CNR2)2, for R = ethyl (1), isobutyl (2), and cyclohexyl (3), compounds apparently exhibit a steric-dependent supramolecular association in their crystals. The small group in 1 allows for dimer formation via covalent Hg–S interactions through an eight-membered {–HgSCS}2 ring as the dithiocarbamato ligands bridge centrosymmetrically related Hg atoms; intradimer Hg···S interactions are noted. By contrast, centrosymmetrically related molecules in 2 are aligned to enable intermolecular Hg···S interactions, but the separations greatly exceed the van der Waals radii. The large group in 3 precludes both dimerization and intermolecular Hg···S interactions. Computational chemistry indicates that the potential region at the Hg atom is highly dependent on the coordination geometry about the Hg atom. Intramolecular (1) and intermolecular (2) spodium bonding (SpB) is demonstrated. Even at separations approaching 0.4 Å beyond the sum of the assumed van der Waals radii, the energy of the stabilization afforded by the structure directs SpB in 2 amounts to approximately 2.5 kcal/mol. A natural bond orbital (NBO) analysis points to the importance of the LP(S) → σ*(Hg–S) charge transfer and to the dominance of the dispersion forces and electron correlation to the SpB in 2. [ABSTRACT FROM AUTHOR]

The flotation enrichment of fine-particle wolframite played a crucial role in production of strategic key metal tungsten. In this paper, N-[(3-hydroxyamino)-propoxy]-N-hexyl dithiocarbamate (HAHD) was designed to strengthen the flotation recovery of wolframite. The in situ AFM images clearly exhibited that the pre-activation of wolframite with Pb2+ ions significantly enhanced the self-assemble and aggregation of HAHD on its surface, and its surface hydrophobicity and floatability dramatically improved. The FTIR and XPS results recommended a chemisorption of HAHD to the Pb(II)-activated wolframite, and in the surface HAHD-Pb(II) complexes, both dithiocarbamate and hydroxamate groups chelated Pb(II) to deliver the four-membered and five-membered ring configurations. The double-site adsorption rendered a closed loop anchor of HAHD on the Pb(II)-activated wolframite surface, which essentially weakened the hydration of OH- ions toward Pb2+, Fe2+ or Mn2+ ions in/on wolframite interface. In addition, the hexyl group exhibits a strong hydrophobization, and the dithiocarbamate displays a selective affinity against alkaline earth metal minerals. These encouraged HAHD to be a strong-power and selective collector for wolframite versus calcite at its low dose. N-[(3-hydroxyamino)-propoxy]-N-hexyl dithiocarbamate promotes wolframite flotation. In situ AFM showed the self-assemble of HAHD on Pb(II)-activated wolframite surface. Both dithiocarbamate and hydroxamate reacted with the Pb(II)-activated wolframite. The double-site adsorption rendered a closed loop anchor to weaken surface hydration. HAHD is a strong-power collector for selective flotation of wolframite against calcite. [ABSTRACT FROM AUTHOR]

The fast and effective monitoring of agrochemical residues is essential for assuring food safety, since many agricultural products are sprayed with pesticides and commercialised without waiting for the pre-harvest interval. In this study, we investigated the use of spectral reflectance combined with principal component analysis (PCA) and partial least squares discriminant analysis (PLS-DA) to evaluate the discrimination of fungicide-contaminated lettuces, considering three maximum residue limits (MRLs) [3.5, 5, and 7 mg carbon disulphide (CS2) kg−1]. The non-systemic Mancozeb fungicide (dithiocarbamate) was adopted in this research. Spectral reflectance (Vis/NIR) was measured by a hand-held spectrometer connected to a clip probe with an integrating sphere. The lettuce spectra were pre-treated (centring, standard normal variate, and first derivative) before data processing. Our findings suggest that PCA recognised inherent similarities in the fungicide-contaminated lettuce spectra, categorising them into two distinct groups. The PLS-DA models for all MRLs resulted in high accuracy levels, with correct discriminations ranging from 94.5 to 100% for the external validation dataset. Overall, our study demonstrates that spectroscopy combined with discriminating methods is a promising tool for non-destructive and fast discrimination of fungicide-contaminated lettuces. This methodology can be used in industrial food processing, enabling large-scale individual analysis and real-time decision making.

Eight new bipyridine adducts of Zn(II) and Ni(II) dithiocarbamate complexes have been prepared from the reaction of Zn(II) and Ni(II) complexes of N-ethyl-N-phenyldithiocarbamate and 4,4′ dipyridine, 4,4′-dimethyl-2,2′-bipyridine, 4,4′-dimethoxy-2,2′-bipyridine, 4,4′-ditertbutyl-2,2′-bipyridine. The resulting adducts were represented as [M(L1)2(DP)], [M(L1)2(DMeB)], [M(L1)2(DMxB)] and [M(L1)2(DTB)] respectively (where M = Zn or Ni). The structural configuration of these adducts was established using various spectroscopic techniques. The obtained data from the spectroscopic studies revealed a change in the tetrahedral configuration of the parent complexes to octahedral coordination in the adducts due to an additional metal-nitrogen bond. The formation of this bond was established by a considerable shift in the peaks around the metal-nitrogen (M−N) coordination upon the formation of the adducts. The study of biological properties including cytotoxicity, antioxidant, and anti-inflammatory properties were carried out. No noticeable trends were reported in all the studies despite the concentration-dependent profile shown in the assays and the structural similarities of the compounds. These adducts, nevertheless, showed good antioxidant activity in the DPPH assay, with IC50 ranging between 3.78 and 4.87 µg/mL which is better than the standard ascorbic acid (4.96 µg/mL). Also, in the cytotoxicity study, the adducts [Zn(L)2DMeBp] (1) and [Ni(L)2 DTBp] (6) showed the best activity against the mutating human cervical cancer (HeLa) and embryo kidney (HEK 293) cell lines and better than the standard 5-Flurouracil. The molecular docking studies further revealed that the adducts had a good binding affinity to the drug targets used for the study.

The uncontrolled concentrations of heavy metals introduced into the water sources need an effective method for their removal. The dithiocarbamate (dtc) ligands are the most popular precipitating agents used for the removal of metals from wastewater. Presently, two novel dtc ligands, one without methylene linker (K2L1) and the other with methylene linker (K2L2) were used for the removal of eight heavy metals ions including Fe2+, Co2+, Ni2+, Cu2+, Cd2+, Ag+, Zn2+ and Pb2+ from the aqueous solution. These dtc ligands contain acyl (NH-C = O) and S, S (thiolate) functional groups. The results indicated that the metal removal efficiency of both ligands was almost 100% at pH 4 and 7 and free of the linker effect and acyl functional groups but depends on the S, S binding sites. It exhibited a distinct selectivity for the removal of metal ions (Pb2+ ∼ Cu2+ ∼ Ag1+ > Cd2+ > Co2+ > Ni2+ > Zn2+ > Fe2+). The developed methods have the potential for the removal of heavy metals and can be used for other thiophilic metals that are water-soluble.HIGHLIGHTS Water treatment, contaminated by heavy metal ions.Synthesis and characterization of two novel dithiocarbamate ligands.Effect of methylene (-CH2-) linker of dithiocarbamtes on heavy metals extraction.pH and temperature effect on the extraction efficiency of ligands.

A series of metal (II) complexes of N‐cyclohexyl amine dithiocarbamate ligand are synthesized and characterized by Fourier transform infrared, 1H, 13C NMR, mass spectroscopy, and elemental analysis. The surface structural pattern of the prepared complexes were investigated by scanning electron microscope and X‐ray diffraction techniques. The prepared complexes possessed crystalline characteristic with size average ranging from 16 to 30 nm. Moreover, the biological activity of the synthesized complexes were tested against Klebsiella pneumoniae, Escherichia coli, and Staphylococcus aureus. Among the prepared complexes, copper (II) complex displayed the highest activity. In addition, molecular docking study was performed against bacterial tyrosinase enzyme which showed good binding interactions and is in agreement with the experimental findings. Furthermore, the in silico toxicity studies reveal that the complexes are mostly non‐irritant with mild toxicity. Different quantum parameters including electron affinity, ionization energy, dipole moment, hardness and vibrational frequencies were calculated for the ligand and its complexes using Gaussian 09 program and B3LYP/SDD level of theory. [ABSTRACT FROM AUTHOR]

In this paper, a dithiocarbamate-type flocculant DTC-TETA was prepared by using triethylenetetramine as the material and combination of DTC-TETA and polyacrylamide was used for the coagulation-flocculation of flowback water from shale gas hydraulic fracturing (FWSG). The coagulation-flocculation process was optimized by using turbidity as index and the recommended process was as follows: DTC-TETA dosage 200 mg/L, anionic polyacrylamide AN905 dosage 1 mg/L, flocculation stirring speed 200 rpm, flocculation stirring time 3 min and settlement time 5 min. The turbidity of FWSG can be reduced to be 13 NTU from the initial turbidity of more than 2000 NTU under the recommended process. The performance of DTC-TETA was much better than that of polyaluminum chloride and the Fe2+ in FWSG also can be removed. The function mechanism of DTC-TETA was investigated through the studies of zeta potential change of suspended solids and structural characteristics of flocs. The results confirmed that the flocs were developed by the network formed by the coordination reaction between DTC-TETA and Fe2+, which can filter out suspended solids. This study signifies that both suspended solids and Fe2+ ion can be removed by using DTC-TETA as flocculant, which is a new choice for the FWSG treatment. [ABSTRACT FROM AUTHOR]

Maneb is a manganese(II)‐containing fungicide with a multi‐site effect and no resistance, therefore it is widely applied in many parts of the world. There is, however, mounting evidence for neurotoxic effects with Parkinson‐like symptoms (manganism) related to usage of Maneb. Due to its insolubility in most solvents and its paramagnetism, structural elucidation is not trivial, and thus its exact molecular structure remains unknown. We report herein a synthesis procedure to prepare Maneb reproducibly in pure form and the use of various analytical techniques including X‐ray diffraction, X‐ray absorption spectroscopy and electron diffraction to determine the molecular structure of Maneb in the solid state and also in solution. [ABSTRACT FROM AUTHOR]

Molecules with tuneable properties are well known for their applications in the material and bio-medical fields; nevertheless, the structural and functional tunability makes them more significant in diverse applications. Herein, we designed and synthesized a novel class of star-shaped molecules via incorporating two important functional groups, i.e., triazole and dithiocarbamate (DTC). The rationale behind selecting these two key functional groups is their diverse applications, e.g., DTC having applications for therapeutics, pesticides, and vulcanizing agents, and triazole having applications for anti-cancer, fungicides, anti-microbials, inhibitors, etc. The structure of the molecules was strategically designed in such a way that their overall structures are the same (central tertiary-amine and peripheral hydroxy groups), except the key functional group (DTC and triazole) in the respective molecules was different. Following synthesis and characterization, the influence of DTC and triazole groups on their bioactivity was compared via interacting with the most abundant proteins present in the blood, including serum albumin, trypsin, haemoglobin, and ribonuclease. From both the experimental and molecular docking studies, it was confirmed that the triazole molecule has a higher binding affinity towards these proteins as compared to the DTC molecule. In summary, two star-shaped DTC- and triazole-based molecules were synthesized and their bioactivity was compared via binding with blood plasma proteins.

Until now, many methods have been proposed to treat cancer, such as radiation therapy and drug therapy, but none of them have caused a complete cure for cancer. Heavy metal complexes such as cisplatin are among the compounds used as drugs in chemotherapy against cancer cells. These compounds cause cell death and have anti-cancer properties, but they have side effects. The biochemical mechanism of cisplatin is related to its interaction with DNA through covalent binding. To reduce the toxicity of metallodrugs, new complexes can be designed containing S, S- bidentate ligands such as diethyldithiocarbamate. Moreover, anti-cancer compounds probably interact with proteins, such as HSA, before passing the cancerous cell membrane and DNA as a target. So, the function of proteins and their stabilities are expected to change. In this research, the mode of binding of [Pt (bpy) (amyl.dtc)]NO3 complex with BSA was evaluated by various thermodynamic methods. Negative binding enthalpy and entropy changes amounts show that the connection between the Platinum compound and BSA occurs via the van Der Waals type of hydrogen bond. The negative Gibbs free energy change was obtained through isothermal titration, which showed interaction proceeds spontaneously. Moreover, the emission titration data showed that protein fluorescence quenching by platinum agent titration is static. Binding, quenching constants, and binding site number were obtained by the Stern-Volmer equation, and only one binding site was determined for this interaction. A Scatchard plot with a positive slope shows the Pt agent-BSA formation is proceeding positively cooperative. The kinetic study displayed that the absorption monitoring followed the second-order model. Finally, molecular docking simulation showed that the position of the Pt agent on protein is placed I under region II.

Organotin (IV) dithiocarbamate has recently received attention as a therapeutic agent among organotin (IV) compounds. The individual properties of the organotin (IV) and dithiocarbamate moieties in the hybrid complex form a synergy of action that stimulates increased biological activity. Organotin (IV) components have been shown to play a crucial role in cytotoxicity. The biological effects of organotin compounds are believed to be influenced by the number of Sn-C bonds and the number and nature of alkyl or aryl substituents within the organotin structure. Ligands target and react with molecules while preventing unwanted changes in the biomolecules. Organotin (IV) dithiocarbamate compounds have also been shown to have a broad range of cellular, biochemical, and molecular effects, with their toxicity largely determined by their structure. Continuing the investigation of the cytotoxicity of organotin (IV) dithiocarbamates, this mini-review delves into the appropriate method for synthesis and discusses the elemental and spectroscopic analyses and potential cytotoxic effects of these compounds from articles published since 2010. [ABSTRACT FROM AUTHOR]

Preparation of series of new Mercury (II) mixed ligand complexes of benzotriazol dithiocarbamate (DTC) [Hg(DTC)2] and phosphine or amine ligands of the type [Hg(DTC)2(diphosphine)] (2–5), [(Hg(DTC)2(diamine)](6,7), [Hg(DTC)2(SPPh3)2] (8) and [Hg(DTC)2(PPh3)2] (9) has been done. This preparation has yielded good amount of these complexes. These complexes were fully characterized by elemental analysis, conductivity measurements and spectroscopic data (FTIR, 1H, 31P-{1H} NMR. Three as–prepared complexes were used for hydrogen storage at a pressure range of 0–100 bar at 77 K. The results prove that the complex [Hg(DTC)2(dppf)] has the ability to store 3.7 wt.% at 77 K under 90 bar and the storage was started under only 20 bar (0.22 wt.%). The kinetic studies on the hydrogen storage in this complex were conducted and the results prove that the storage was conducted in 60 s only and the adsorption is fitted to the second pseudo order with R2 = 0.99. [ABSTRACT FROM AUTHOR]

The removal of nickel from the spent concentrated electroless nickel plating bath, which was pretreated by catalytic oxidation reduction, was carried out with a dithiocarbamate (DTC)-based composite heavy metal capturing agent. The effects of the dosage of heavy metal capturing agent, reaction time, initial pH, reaction temperature, and initial nickel concentration on the removal efficiency of nickel were studied. The results showed that the nickel concentration could be reduced from 24.5 mg/L to 0.05 mg/L after reaction for 3 min under the following conditions: heavy metal capturing agent 600 mg/L, initial pH 7, and temperature 25 °C. The removal efficiency of nickel was up to 99.8%, meeting the discharge requirement of nickel in electroplating wastewater. [ABSTRACT FROM AUTHOR]

Using the in situ method, the successful synthesis of dibutyltin(IV) N-methyl-N-benzyl dithiocarbamate (Compound 1) and tricyclohexyltin(IV) N-methyl-N-benzyl dithiocarbamate (Compound 2) was achieved. Both compounds were characterized by the CHNS elemental analysis, FTIR, NMR spectroscopies and X-ray crystallography study. The experimental CHNS values demonstrated good congruence with the CHNS's theoretical values of the suggested formula structures. The key infrared absorbance peaks, v(C-N) and v(C-S), which were found between 1475-1481 cm-1 and 971-975 cm-1, respectively. The 13C chemical shift of carbon in the NCS2 group was observed in the range of 200.66-202.32 ppm. The crystal structure of Compound 1 shows the anisobidentate's coordination mode between the central metal of the Sn atom and the dithiocarbamate ligands. Compound 1 and Compound 2 have shown great toxicity effects against carcinoma cells in the human lung (A549) with lower IC50 values of 0.80 µM and 2.77 µM, respectively. [ABSTRACT FROM AUTHOR]

This study presented a new method to prepare a novel functionalized adsorbent to remove Hg2+ from industrial wastewater. This method applied expanded graphite which was prepared by a simple chemical technique and then was modified with polypyrrole and then treated with carbon disulfide, resulting in the formation of the dithiocarbamate functional group. A ratio of 1:1 for pyrrole to expanded graphite produces the maximum adsorption capacity. SEM, XRD, FTIR, and BET analyses were performed to evaluate the composite properties. The effect of significant parameters on the adsorption of Hg2+, including pH, temperature, adsorbent amount, contact time, initial Hg2+ concentration, TDS, and interfering ions, was studied. According to the results of isotherm experiments, UT and Redlich-Peterson models were selected as the appropriate models. At pH = 6, with an optimum amount of adsorbent of 0.02 g, and contact time of 80 min, functionalized expanded graphite has a maximum adsorption capacity of 150 mg g−1. Adsorption kinetics at 50 and 100 mg L−1 concentration showed that the adsorption process at 50 and 100 mg L−1 followed the Elovich and intraparticle diffusion models, respectively. The synthesized adsorbent was recovered with a hydrochloric acid solution (0.5 mol L−1), and after five consecutive adsorption-desorption cycles, the removal efficiency of Hg2+ was reduced by only 10%. [ABSTRACT FROM AUTHOR]

The syntheses and structural characterizations of a series of anthracene-tethered Cu(I) phosphine dithiocarbamate complexes, [CuL(PPh3)2], are described in this article. All complexes were readily prepared from corresponding ligands with various acyclic and cyclic N-alkyl substituents and [Cu(PPh3)2(NO3)]. Steric hindrance imposed on the anthracenyl rings by dithiocarbamate, N-alkyl substituents and triphenylphosphine moieties in complexes 1-6 are not detected, as evidenced by the sharp aromatic resonances in 1H NMR spectra. X-ray crystallography reveals distorted tetrahedral chelation environments around the Cu(I) centers in 2 and 3 as well as extensive C–S···π and C–H···π intermolecular interactions in their solid state packings. The complexes display characteristic anthracene-based absorption and emission properties. The emission quantum yields of the complexes are poor (1.0–2.7 × 10−2) but the aggregation-induced emission effects are perceived in aqueous DMSO solutions. Especially, 6 with N-substituted cyclohexyl group displays the largest increase in emission intensity (ca. 7 times). [ABSTRACT FROM AUTHOR]

Cyclooxygenase, also known as prostaglandin H2 synthase (PGH2), is one of the most important enzymes in pharmacology because inhibition of COX is the mechanism of action of most nonsteroidal anti‐inflammatory drugs. In this study, ten thiazole derivative compounds had synthesized. The analysis of the obtained compounds was performed by 1H NMR and 13C NMR methods. By this method, the obtained compounds could be elucidated. The inhibitory effect of the obtained compounds on cyclooxygenase (COX) enzymes was investigated. The encoded compounds 5a, 5b, and 5c were found to be the most potent compared to the reference compounds ibuprofen (IC50 = 5.589 ± 0.278 μM), celecoxib (IC50 = 0.132 ± 0.004 μM), and nimesulide (IC50 = 1.692 ± 0.077 μM)against COX‐2 isoenzyme. The inhibitory activity of 5a, 5b, and 5c is approximate, but the 5a derivative proved to be the most active in the series with an IC50 value of 0.180 ± 0.002 μM. The most potent COXs inhibitor was 5a, which was further investigated for its potential binding mode by a molecular docking study. Compound 5a was found to be localized at the active site of the enzyme, like celecoxib, which has a remarkable effect on COXs enzymes. [ABSTRACT FROM AUTHOR]

Introduction: Antimicrobial resistance is a pressing global concern that has led to the search for new antibacterial agents with novel targets or non-traditional approaches. Recently, organogold compounds have emerged as a promising class of antibacterial agents. In this study, we present and characterize a (C^S)- cyclometallated Au(III) dithiocarbamate complex as a potential drug candidate. Methods and results: The Au(III) complex was found to be stable in the presence of effective biological reductants, and showed potent antibacterial and antibiofilm activity against a wide range of multidrug-resistant strains, particularly grampositive strains, and gram-negative strains when used in combination with a permeabilizing antibiotic. No resistant mutants were detected after exposing bacterial cultures to strong selective pressure, indicating that the complex may have a low propensity for resistance development. Mechanistic studies indicate that the Au(III) complex exerts its antibacterial activity through a multimodal mechanism of action. Ultrastructural membrane damage and rapid bacterial uptake suggest direct interactions with the bacterial membrane, while transcriptomic analysis identified altered pathways related to energy metabolism and membrane stability including enzymes of the TCA cycle and fatty acid biosynthesis. Enzymatic studies further revealed a strong reversible inhibition of the bacterial thioredoxin reductase. Importantly, the Au(III) complex demonstrated low cytotoxicity at therapeutic concentrations in mammalian cell lines, and showed no acute in vivo toxicity in mice at the doses tested, with no signs of organ toxicity. Discussion: Overall, these findings highlight the potential of the Au(III)- dithiocarbamate scaffold as a basis for developing novel antimicrobial agents, given its potent antibacterial activity, synergy, redox stability, inability to produce resistant mutants, low toxicity to mammalian cells both in vitro and in vivo, and non-conventional mechanism of action. [ABSTRACT FROM AUTHOR]

Molecules with tuneable properties are well known for their applications in the material and bio-medical fields; nevertheless, the structural and functional tunability makes them more significant in diverse applications. Herein, we designed and synthesized a novel class of star-shaped molecules via incorporating two important functional groups, i.e., triazole and dithiocarbamate (DTC). The rationale behind selecting these two key functional groups is their diverse applications, e.g., DTC having applications for therapeutics, pesticides, and vulcanizing agents, and triazole having applications for anti-cancer, fungicides, anti-microbials, inhibitors, etc. The structure of the molecules was strategically designed in such a way that their overall structures are the same (central tertiary-amine and peripheral hydroxy groups), except the key functional group (DTC and triazole) in the respective molecules was different. Following synthesis and characterization, the influence of DTC and triazole groups on their bioactivity was compared via interacting with the most abundant proteins present in the blood, including serum albumin, trypsin, haemoglobin, and ribonuclease. From both the experimental and molecular docking studies, it was confirmed that the triazole molecule has a higher binding affinity towards these proteins as compared to the DTC molecule. In summary, two star-shaped DTC- and triazole-based molecules were synthesized and their bioactivity was compared via binding with blood plasma proteins. [ABSTRACT FROM AUTHOR]

In present scenario, innovative carbon disulfide‐involving multicomponent protocols are extremely advantageous for practical and efficient construction of acyclic as well as heterocyclic building blocks. Carbon disulfide is well recognized synthetic component and has achieved the desirability of scientific community for the preparation of a variety of highly functionalized organic scaffolds. Carbon disulfide involving MCRs mostly advantage from other features such as bond‐forming efficiency, resource effectiveness, the use of easily obtainable starting compounds, and atom‐economy, which make these protocols useful environmentally benign alternatives, in care with the greener way in which organic chemistry is going on. In this review article, we have discussed the noteworthy topical advances in the promising region of carbon disulfide‐involving multicomponent reactions. It highlight the prospects and confronts, emphasizing the diverse approaches established previously. [ABSTRACT FROM AUTHOR]

Mancozeb (MZ), a manganese/zinc containing ethylene-bis-dithiocarbamate, is a broad-spectrum fungicide. Chronic exposure to MZ has been related to several organisms' neurological, hormonal, and developmental disorders. However, little is known about the post-natal effects of developmental exposure to MZ. In this study, Drosophila melanogaster was subjected to a pre-imaginal (eggs-larvae-pupae stage) model of exposure to MZ at 0.1 and 0.5 mg/mL. The emergence rate, body size, locomotor performance, sleep patterns, and molecular and biochemical parameters were evaluated in post-emerged flies. Results demonstrate that pre-imaginal exposure to MZ significantly impacted early emerged flies. Additionally, reduced progeny viability, smaller body size and delaying in emergence period, locomotor impairment, and prolonged sleep time were observed. Content of glucose, proteins, and triglycerides were altered, and the bioenergetics efficiency and oxidative phosphorylation at complex I were inhibited. mRNA stade state levels of genes responsive to stress, metabolism, and regulation of circadian cycle (Nrf2, p38, Hsp83, Akt1, GPDH, tor, per, tim, dILP2, and dILP6) were augmented, pointing out to stimulation of antioxidant defenses, insulin-dependent signaling pathway activation, and disruption of sleep regulation. These data were followed by increased lipid peroxidation and lower glutathione levels. In addition, the activity of catalase and glutathione-S-transferase were induced, whereas superoxide dismutase was inhibited. Together, these results demonstrate that developmental exposure to MZ formulation led to phenotype and behavioral alterations in young flies, possibly related to disruption of energetic metabolism, oxidative stress, and deregulation of genes implied in growth, sleep, and metabolism. [ABSTRACT FROM AUTHOR]

The discovery of cisplatin has influenced scientists to study the anticancer properties of other metal complexes. Organotin(IV) dithiocarbamate compounds are gaining attention as anticancer agents due to their potent cytotoxic properties on cancer cells. In this study, a series of organotin compounds were assessed for their toxic effects on the Jurkat E6.1 cell line. WST-1 assay was used to determine the cytotoxic effect of the compounds and showed that six out of seven organotin(IV) dithiocarbamate compounds exhibited potent cytotoxic effects toward T-lymphoblastic leukemia cells, Jurkat E6.1 with the concentration of IC50 ranging from 0.67–0.94 µM. The apoptosis assay by Annexin V-FITC/PI staining showed that all tested compounds induced cell death mainly via apoptosis. Cell cycle analysis assessed using RNase/PI staining showed that organotin(IV) dithiocarbamate compounds induced cell cycle arrest at different phases. In conclusion, the tested organotin(IV) dithiocarbamate compounds demonstrated potent cytotoxicity against Jurkat E6.1 cells via apoptosis and cell cycle arrest at low IC50 value. However, further studies on the mechanisms of action are required to probe the possible potential of these compounds on leukemia cells before they can be developed into anti-leukemic agents. [ABSTRACT FROM AUTHOR]

Mixed ligand complexes of Pd(II) and Cd(II) with N-picolyl-amine dithiocarbamate (PAC-dtc) as primary ligand and tertiary phosphine ligand as secondary ligands have been synthesized and characterized via elemental analysis, molar conductance, NMR (1H and 31P), and IR techniques. The PAC-dtc ligand displayed in a monodentate fashion via sulfur atom whereas diphosphine ligands coordinated as a bidentate mode to afford a square planner around the Pd(II) ion or tetrahedral around the Cd(II) ion. Except for complexes [Cd(PAC-dtc)2(dppe)] and [Cd(PAC-dtc)2(PPh3)2], the prepared complexes showed significant antimicrobial activity when evaluated against Staphylococcus aureus, Pseudomonas aeruginosa, Candida albicans and Aspergillus niger. Moreover, DFT calculations were performed to investigate three complexes {[Pd(PAC-dtc)2(dppe)](1), [Cd(PAC-dtc)2(dppe)](2), [Cd(PAC-dtc)2(PPh3)2](7)}, and their quantum parameters were evaluated using the Gaussian 09 program at the B3LYP/Lanl2dz theoretical level. The optimized structures of the three complexes were square planar and tetrahedral geometry. The calculated bond lengths and bond angles showed a slightly distorted tetrahedral geometry for [Cd(PAC-dtc)2(dppe)](2) compared to [Cd(PAC-dtc)2(PPh3)2](7) due to the ring constrain in the dppe ligand. Moreover, the [Pd(PAC-dtc)2(dppe)](1) complex showed higher stability compared to Cd(2) and Cd(7) complexes which can be attributed to the higher back-donation of Pd(1) complex. [ABSTRACT FROM AUTHOR]

IntroductionAntimicrobial resistance is a pressing global concern that has led to the search for new antibacterial agents with novel targets or non-traditional approaches. Recently, organogold compounds have emerged as a promising class of antibacterial agents. In this study, we present and characterize a (C^S)-cyclometallated Au(III) dithiocarbamate complex as a potential drug candidate.Methods and resultsThe Au(III) complex was found to be stable in the presence of effective biological reductants, and showed potent antibacterial and antibiofilm activity against a wide range of multidrug-resistant strains, particularly gram-positive strains, and gram-negative strains when used in combination with a permeabilizing antibiotic. No resistant mutants were detected after exposing bacterial cultures to strong selective pressure, indicating that the complex may have a low propensity for resistance development. Mechanistic studies indicate that the Au(III) complex exerts its antibacterial activity through a multimodal mechanism of action. Ultrastructural membrane damage and rapid bacterial uptake suggest direct interactions with the bacterial membrane, while transcriptomic analysis identified altered pathways related to energy metabolism and membrane stability including enzymes of the TCA cycle and fatty acid biosynthesis. Enzymatic studies further revealed a strong reversible inhibition of the bacterial thioredoxin reductase. Importantly, the Au(III) complex demonstrated low cytotoxicity at therapeutic concentrations in mammalian cell lines, and showed no acute in vivo toxicity in mice at the doses tested, with no signs of organ toxicity.DiscussionOverall, these findings highlight the potential of the Au(III)-dithiocarbamate scaffold as a basis for developing novel antimicrobial agents, given its potent antibacterial activity, synergy, redox stability, inability to produce resistant mutants, low toxicity to mammalian cells both in vitro and in vivo, and non-conventional mechanism of action.

Three homoleptic Hg(S2CNR2)2, for R = ethyl (1), isobutyl (2), and cyclohexyl (3), compounds apparently exhibit a steric-dependent supramolecular association in their crystals. The small group in 1 allows for dimer formation via covalent Hg–S interactions through an eight-membered {–HgSCS}2 ring as the dithiocarbamato ligands bridge centrosymmetrically related Hg atoms; intradimer Hg···S interactions are noted. By contrast, centrosymmetrically related molecules in 2 are aligned to enable intermolecular Hg···S interactions, but the separations greatly exceed the van der Waals radii. The large group in 3 precludes both dimerization and intermolecular Hg···S interactions. Computational chemistry indicates that the potential region at the Hg atom is highly dependent on the coordination geometry about the Hg atom. Intramolecular (1) and intermolecular (2) spodium bonding (SpB) is demonstrated. Even at separations approaching 0.4 Å beyond the sum of the assumed van der Waals radii, the energy of the stabilization afforded by the structure directs SpB in 2 amounts to approximately 2.5 kcal/mol. A natural bond orbital (NBO) analysis points to the importance of the LP(S) → σ*(Hg–S) charge transfer and to the dominance of the dispersion forces and electron correlation to the SpB in 2.