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Dithiocarbamates (DTCs) are nonsystemic, protective fungicides used all over the world to protect fruits, vegetables, and herbs from several fungal infections. Hence, it is very important to detect and quantify their residue in food. In this work, a rapid and sensitive protocol has been validated for the determination of DTCs subclasses, ethylenebisdithiocarbamate (EBDC) and propylenebisdithiocarbamate (PBDC) fungicides in fruits, vegetables, and herbs. The method was based on the decomposition of EBDC and PBDC in an alkaline medium followed by methylation into dimethyl ethylenebisdithiocarbamate (EBDC-dimethyl) and dimethyl propylenebisdithiocarbamate (PBDC-dimethyl), respectively. This was followed by applying citrate buffer acetonitrile-based QuEChERS (quick, easy, cheap, effective, rugged, and safe) sample preparation technique. The method validation was performed according to the European quality control guidelines (SANTE/12682/2019). The precision and trueness of the method were determined from recovery experiments on six replicates of spiked blank samples at 0.01, 0.05, and 0.1 mg/kg for each commodity. The mean recoveries of EBDC-dimethyl and PBDC-dimethyl ranged from 79–119% and 74–120%, respectively. The RSD value for both analytes was in the range of 2–20. The only exception was PBDC-dimethyl in fennel matrix at 0.01 mg/kg. The limit of quantification of the method was 0.01 mg/kg with the exception of PBDC-dimethyl in fennel, which was 0.05 mg/kg. [ABSTRACT FROM AUTHOR]

Thiuram disulfides undergo a Cu(I)-catalyzed C–S cross-coupling with aryl iodides through Cu(OAc)2 ·H2 O-assisted desulfurization to produce the S -thiocarbamate ester compounds efficiently. Various aryl iodides containing diverse substituents underwent a smooth reaction with a series of cyclic and acyclic secondary amine-based thiuram disulfides under an open-air atmosphere. A probable mechanistic pathway has been suggested based on control experiments and reports from the literature. [ABSTRACT FROM AUTHOR]

Sunlight‐triggered self‐healing of polymers has attractive advantages, but the same illumination inevitably causes photoaging. The resulting properties deterioration and shortened lifespan run counter to the desire for self‐healing. Herein, the authors propose an innovative solution by introducing carbazolyl‐based dithiocarbamate units. The proof‐of‐concept crosslinked poly(carbazolyl dithiocarbamates‐urethane) shows that the multitasking reactivities of the dynamic bonds stimulated by the sun's ultraviolet rays concurrently implement self‐healing and improve the photoaging resistance. As reflected by the xenon weatherometer measurements, it retains 73.5% of the original strength after 576 h owing to the effects of hydroperoxide intermediates elimination and fluorescence emission. The anti‐photoaging ability is far superior to the control filled with commercial stabilizer. Meantime, networks rearrangement via dynamic exchange reactions among the sunlight‐sensitive dithiocarbamates and long‐range free radicals transfer are allowed in surface layer and the interior, so that the cracks up to 8.5 mm deep are repaired. The work provides a feasible way to break the bottleneck in application of photochemical self‐healing polymers. [ABSTRACT FROM AUTHOR]

Dithiocarbamates are common structural motifs in various bioactive compounds, attracting considerable attention due to their wide‐ranging applications in organic synthesis, material science, agrochemicals, and the pharmaceutical industry. Given the significant bioactivity and extensive applications of dithiocarbamates, the continuous pursuit of their efficient and diverse synthetic methods remains critical and urgent. Direct dithiocarbamation reactions can introduce −S−C(S)NR2 group directly into parent molecules, providing shorter, greener, and more practical pathways for the synthesis of organodithiocarbamates. This article offers a comprehensive overview of the latest advancements in direct dithiocarbamation reactions, categorizing them based on the different sources of the −S−C(S)NR2 group, with a particular emphasis on elucidating substrate scope and reaction mechanisms. Additionally, some synthetic limitations and applications of these methods are discussed. This review aims to provide the latest advancements in this field to both general readers and professional practitioners, inspiring innovative ideas for the synthesis of organosulfur compounds. [ABSTRACT FROM AUTHOR]

A metal, ligand and solvent-free three component reaction of 1-aryl-1,3-butadienes, CS2 and amine has been developed. In this process, readily available CS2 and secondary amines were used for C-N and C-S bonds giving allyl dithiocarbamates with notable Markovnikov selectivity, mild reaction conditions, simple operation and compatibility with various functional groups (37 examples). This is first case of dithiocarbamic acid addition to an unsymmetrical 1,3-diene system. [ABSTRACT FROM AUTHOR]

In recent times, diaryliodonium reagents (DAIRs) have witnessed a resurgence as arylating reagents, especially under photoinduced conditions. However, reactions proceeding through electron donor‐acceptor (EDA) complex formation with DAIRs are restricted to electron‐rich reacting partners serving as donors due to the well‐known cage effect. We discovered a practical and high‐yielding visible‐light‐induced EDA platform to generate aryl radicals from the corresponding DAIRs and use them to synthesize key chalcogenides. In this process, an array of DAIRs and dichalcogenides react in the presence of 1,4 diazabicyclo[2.2.2]octane (DABCO) as a cheap and readily available donor, furnishing a variety of di(hetero)aryl and aryl/alkyl chalcogenides in good yields. The method is scalable, features a broad scope with good yields, and operates under open‐to‐air conditions. The photoinduced chalcogenation technology is suitable for late‐stage functionalizations and disulfide bioconjugations and facilitates access to biologically relevant thioesters, dithiocarbamates, sulfoximines, and sulfones. Moreover, the method applies to synthesizing diverse pharmaceuticals, such as vortioxetine, promazine, mequitazine, and dapsone, under amenable conditions. [ABSTRACT FROM AUTHOR]

We report improved protocols for the synthesis of thiazolium precatalysts from primary amines, carbon disulfide, and α-halo ketones. For N -alkyl-substituted derivatives, yields of the corresponding thiazolethiones can be dramatically improved by isolating the intermediate dithiocarbamates. In most cases, meta -chloroperbenzoic acid can advantageously replace H2 O2 in acetic acid for the oxidation of thiazolethiones into thiazoliums. This approach was applied to the synthesis of a thiazolium featuring a 2-adamantyl N -substituent, the corresponding persistent carbene, and its dimer. [ABSTRACT FROM AUTHOR]

An eco‐friendly and efficient method was developed for synthesizing a novel class of aliphatic sulfonyl fluorides in a catalyst‐free one‐pot reaction. The new approach offers a streamlined synthesis for N‐(Substituted)‐2‐(fluorosulfonyl) ethyl carbamodithioates by combining amines, carbon disulfide, with ethenesulfonyl fluoride. The synthesized compounds were obtained in good yields under mild conditions, making this reaction a valuable tool for exploring new chemical transformations. [ABSTRACT FROM AUTHOR]

Dithiocarbamate fungicides have been widely used in agricultural practices due to their effective control of fungal diseases, thereby contributing to global food security and agricultural productivity. In this study, the inhibitory potency of eight compounds on human and rat aromatase (CYP19A1) activity was evaluated. The results revealed that zineb exhibited the highest inhibitory potency on human CYP19A1 (IC50, 2.79 μM). Maneb (IC50, 3.09 μM), thiram (IC50, 4.76 μM), and ferbam (IC50, 6.04 μM) also demonstrated potent inhibition on human CYP19A1. For the rat CYP19A1, disulfiram (IC50, 1.90 μM) displayed the strongest inhibition followed by maneb (2.16 μM), zineb (2.54 μM), and thiram (6.99 μM). These dithiocarbamates acted as mixed/non-competitive inhibitors of human and rat CYP19A1. Dithiothreitol (DTT), a reducing agent, partially rescued thiram-mediated inhibition when incubated at the same. Moreover, positive correlations were observed between log P, topological polar surface area, molecular weight, and heavy atoms and IC50 values. 3D-QSAR analysis revealed the hydrogen bond acceptor and donor play critical roles in the binding of dithiocarbamates to human CYP19A1. In silico analysis showed that dithiocarbamates bind to the haem binding site, containing Cys437 residues. In conclusion, some dithiocarbamates potently inhibit human and rat CYP19A1 via interacting with haem-binding Cys437 residues. [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]

The scientific community and energy stakeholders have placed a great deal of emphasis on electrochemical energy storage in the current era of increased energy demand. Using the unique BaS:NiS:Gd2S3 semiconductor chalcogenide, which is produced using diethyldithiocarbamate ligand as a chelating agent, the current work aims to improve the functionality of charge storage devices and water splitting for energy production. The light absorption of the sustainably produced BaS:NiS:Gd2S3 semiconductor rendered it an excellent photoactive material with the 2.93 eV of the energy band gap. The produced chalcogenide's average crystallite size, with the mixed crystalline phases, was 17.61 nm, demonstrating exceptional crystallinity. Moreover, metallic sulfide linkages were explored using infrared spectroscopy, and they were located between 400 and 1000 cm−1. Particles with variable shapes and a roughly rod-shaped fusion indicated a higher volume-surface area ratio and the presence of several sites. The BaS:NiS:Gd2S3 electrochemical performance was evaluated using a standard three-electrode setup with a background electrolyte of 1 M KOH. BaS:NiS:Gd2S3, with a specific power density of 5674.08 W kg−1 and a specific capacitance of up to 745.55 F g−1, is a great electrode material for energy storage applications. The comparable series resistance (Rs) of 1.14 Ω further supported this significant electrochemical performance. In terms of the electrochemical water splitting, the OER Tafel slope value is 87 mV/dec, respectively, suggested by the electrochemical data for the OER activity. This electrode produced a Tafel slope of 281 mV/dec and a HER overpotential value of 276 mV. [ABSTRACT FROM AUTHOR]

Background Objectives Methods Results Conclusions Rubber accelerators are used in the vulcanization of rubber. However, rubber accelerators for example tetraethylthiuram disulfide (TETD) and zinc diethyldithiocarbamate (ZDEC) may cause contact allergy. Concomitant reactions between ZDEC and TETD have been observed in patients which could be explained by co‐ or cross‐reactivity.To investigate cross‐reactivity between TETD and ZDEC and vice versa.Groups of mice were sensitized with TETD or ZDEC based on reported EC3‐values. Proliferation of lymphocytes were measured on day 5. To test cross‐reactivity, mice were sensitized and challenged 3 weeks later with TETD or ZDEC. The inflammatory response was measured by changes in ear thickness and the proliferative response in CD4+ and CD8+ T cells in the submandibular and cervical draining lymph nodes.Sensitization of mice with doses of ZDEC 3%, TETD 5.6% or TETD 16.2% induced significant increased ear thickness and proliferation of CD4+ and CD8+ T cells. Challenge with ZDEC or TETD in these groups induced significant increased ear thickness. Challenge with ZDEC in mice sensitized to TETD 5.6% or TETD 16.2% induced significant increased proliferation of CD4+ and CD8+ T cells.We show cross‐reactivity between TETD and ZDEC. Patients sensitized to TETD or ZDEC should avoid exposure to both ZDEC and TETD. [ABSTRACT FROM AUTHOR]

A new N-(4-fluorobenzyl) N-(pyridin-2-ylmethyl) dithiocarbamate ligand (fbpm) having structural similarity to clinically approved antihistaminic drugs (viz. pheniramine, chlorpheniramine, and brompheniramine) and its four metal complexes [Co(fbpm)3] (1), [Ni(fbpm)2] (2), [Cu(fbpm)2] (3), and [Zn(fbpm)2] (4) were successfully synthesized and characterized by various techniques i.e. elemental analysis, FT-IR spectroscopy, HR-MS, NMR spectroscopy, and absorption and emission spectroscopy. Furthermore, complexes 1 and 2 were characterized by single crystal X-ray diffraction. Complex 1 adopts distorted octahedral geometry around the Co(III) center while complex 2 adopts distorted square planar geometry around the Zn(II) center. X-ray data also showed various weak intermolecular C–H⋯F and C–H⋯N hydrogen bonding interactions leading to supramolecular architectures in complexes 1 and 2. The thermal decomposition study of complexes 1–4 analyzed by TGA shows that they are thermally stable up to 150 °C and also gives strong evidence for the formation of respective metal sulfides at higher temperatures. The antihistaminic activity of the ligand (fbpm) and its complexes 1–4 was examined against clonidine and haloperidol-induced catalepsy in Swiss albino mice of either gender in an in vivo animal model. The result shows that these synthesized compounds have antihistaminic potential to inhibit clonidine-induced catalepsy and may be targeted for different allergic conditions. Complex 3 showed maximum reduction in clonidine-induced catalepsy after 180 minutes of treatment when compared with the induced control. [ABSTRACT FROM AUTHOR]

The present work elucidates the first report on the synthesis and energy applications of the novel BaLa2MnS5 prepared from single source precursor route. This metal chalcogenide expressed a tuned band gap of 3.84 eV and an average crystallite size of 20.52 nm. Functional groups explored for BaLa2MnS5 expressed strong signals for presence of the metal sulfide bonds. The thermal decomposition pattern of BaLa2MnS5 followed a two‐phased mechanism. Synthesized metal sulfide possessed an irregular morphology with particles arranged in random manner. An assessment of the chalcogenide BaLa2MnS5 for energy applications has been carried out. When employed as an electrode material in 1 M KOH, which acted as the background electrolyte, BaLa2MnS5 chalcogenide showed a specific capacitance of 597 F g−1. Furthermore, this BaLa2MnS5 chalcogenide decorated electrode has a low resistance, as shown by the Rs of 1.35 Ω, and a specific power density of 7366 W kg−1, according to the impedance investigations. The electrochemical results for the OER activity are indicative of the OER overpotential and Tafel slope values as 388 mV and 108 mV/dec. This electrode achieved the HER overpotential value of 241 mV while the obtained Tafel slope was 194 mV/dec. [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]

The rapid emergence and spread of multidrug-resistant microorganisms is threatening our ability to treat common infections, with serious medical, social, and economic consequences. Despite substantial progress in the global fight against antibiotic resistance, the number of effective antibiotics is rapidly decreasing, underlying the urgent need to develop novel antimicrobials. In the present study, the green synthesis of novel iodine-substituted tricyclic flavonoids has been accomplished using an eco-friendly reagent, HPW-SiO2, as a cyclization agent for the precursor 3-dithiocarmamic flavanones. In vitro antimicrobial activity of the new compounds was evaluated using minimum inhibitory concentration (MIC) and minimum bactericidal/fungicidal concentrations. All tested compounds displayed potent inhibitory activity against all tested microbial strains, with the lowest MIC values of 0.12 µg/mL and 0.48 µg/mL recorded for compound 5c against Gram-positive bacteria Bacillus subtilis and Staphylococcus aureus. Higher MIC values (7.81 µg/mL) were registered for several flavonoids against Gram-negative bacteria Escherichia coli and Acinetobacter pittii. No inhibitory activity was evidenced against Pseudomonas aeruginosa strain. The highest antifungal activity was displayed by flavonoid 5d against Candida krusei (MIC = 3.9 µg/mL). The same compound also exhibited the most potent bactericidal and fungicidal activity against Bacillus subtilis (0.9 µg/mL) and Staphylococcus aureus (1.97 µg/mL), Candida albicans, and Candida krusei (7.81 µg/mL). Based on the reported results, we believe that the novel iodine-substituted tricyclic flavonoids have good potential to become new antimicrobial agents effective against bacterial and fungal strains, including WHO-priority pathogens. [ABSTRACT FROM AUTHOR]

Metal-containing pesticides are used in many areas for purposes such as harvest efficiency and keeping pests away from the vegetable environment. Metal-containing pesticides are in the form of dithiocarbamate complexes and are named differently according to the type of metal they contain and are used for different purposes. Since the presence of these pesticides even at residue level threatens human and environmental health, their determination at trace level is important. In this review, studies on the determination of metal-containing dithiocarbamate pesticides in different matrices are discussed. This review on the analysis of dithiocarbamate pesticides with different techniques will shed light on the studies to be carried out for the determination of these pesticides one by one in different matrices. [ABSTRACT FROM AUTHOR]

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 antioxidant properties of 3-dithiocarbamic flavanones have been investigated. The influence of the halogen substituents on ring A of the flavanones and the nature of the secondary amine from the dithiocarbamic moiety have been accounted. The results indicated that the presence of a halogen substituent at the C-8 position of the benzopyran ring induce better antioxidant properties against DPPH and ABTS than butylated hydroxytoluene (BHT) and ascorbic acid. The presence of a halogen substituent at the mentioned position appears to induce a higher stability for a free radical intermediate at the C-3 position of the benzopyran ring. A free radical enolate is most likely to be involved in the antioxidant activity of this dithiocarbamic flavanone. It is a stable intermediate that supports the influence of dithiocarbamic moiety on the antioxidant properties of the reported flavanones. [ABSTRACT FROM AUTHOR]

In order to solve the problems of high consumption and cost of zinc powder in the conventional impurity removal method, the purification of copper, cadmium, nickel and cobalt from zinc sulfate solution(containing 30 -- 60 mg/L cadmium, 300 -- 400 mg/L cobalt, and 60 -- 100 mg/L nickel) was achieved by using sodium dimethyl dithiocarbamate. The optimized impurity removal conditions are shown as follows: the dosage of sodium dimethyl dithiocarbamate was 1.5 times the theoretical amount, the dosage of sodium nitrite was 1 times the theoretical amount, the reaction time was 1 h, and the reaction temperature was 75 -- 85 °C. The slag content was 30 kg/m³-liquid. The zinc and cobalt content in slag was about 8% and the cadmium and nickel content was about 1.5%, the loss percent of zinc was 0.02%. The removal efficiency was 99.11% for copper, 99.8% for cadmium, 99.99% for cobalt and 98.94% for nickel. The synchronous removal of copper, cobalt, nickel and cobalt can be achieved. [ABSTRACT FROM AUTHOR]

EPDM (ethylene propylene diene monomer) is a type of synthetic rubber. The products of rubber have great importance in every part of life. EPDM rubber has high tensile strength, high tension, toughness, and is weather resistant. Therefore, EPDM (ethylene-propylene-diene rubber) is widely used in many fields. The aim of this study is to examine the effect of accelerator type on mechanical properties and vulcanization characteristics of EPDM rubber. We used the accelerators; thiazole, sulfonamides, dithiocarbamate, thiuram, and guanidine groups. The results show that the fastest cure time and the best tensile strength are achieved with dithiocarbamates for EPDM rubber. [ABSTRACT FROM AUTHOR]

This review presents an overview of the antitumor properties of various platinum(II) complexes of dithiocarbamates. It has been noticed that in several cases the activity is greater than cisplatin, while their toxicity level is low. The monofunctional platinum(II)-dithiocarbamate complexes comprising a labile chloride ligand possess the most effective cytotoxic behavior among the complexes discussed here. The bis(dithiocarbamato) complexes on the other hand show poor anti-proliferative potential. The complexes manifest their antitumor activity through DNA interaction that takes place via covalent bonding, intercalation or electrostatic interaction. The study of apoptotic activity in some cases suggests that these complexes trigger apoptosis, which causes the cell death. The induction of apoptosis is correlated with the generation of reactive oxygen species, the cell cycle arrest and the inhibition of NF-kB activity. The protective effects of dithiocarbamates against the platinum-induced toxicity have been explained. Dithiocarbamates were found to control the side effects of cisplatin and the anticancer activity of cisplatin was significantly improved in the presence of a dithiocarbamate. The study highlights that platinum(II) complexes of dithiocarbamates may be regarded as promising anticancer agents because of their effective cytotoxic properties and their potential to overcome cisplatin resistance. [ABSTRACT FROM AUTHOR]

To emulate the ordered arrangement of monomer units found in natural macromolecules, single-unit monomer insertion (SUMI) have emerged as a potent technique for synthesizing sequence-controlled vinyl polymers. Specifically, numerous applications necessitate vinyl polymers encompassing both radically and cationically polymerizable monomers, posing a formidable challenge due to the distinct thiocarbonylthio end-groups required for efficient control over radical and cationic SUMIs. Herein, we present a breakthrough in the form of interconvertible radical and cationic SUMIs achieved through the manipulation of thiocarbonylthio end-groups. The transition from a trithiocarbonate (for radical SUMI) to a dithiocarbamate (for cationic SUMI) is successfully accomplished via a radical-promoted reaction with bis(thiocarbonyl) disulfide. Conversely, the reverse transformation utilizes the reaction between dithiocarbamate and bistrithiocarbonate disulfide under a cationic mechanism. Employing this strategy, we demonstrate a series of synthetic examples featuring discrete oligomers containing acrylate, maleimide, vinyl ether, and styrene, compositions unattainable through the SUMI of a single mechanism alone. To emulate the ordered arrangement of radically and cationically polymerizable monomers using single-unit monomer insertion (SUMI) remians challenging. Here the authors demonstrate sequence-defined vinyl polymers via SUMI by manipulating thiocarbonylthio end-groups. [ABSTRACT FROM AUTHOR]

Context: Bismuth complexes with dithiocarbamate ligands have attracted attention because of their biological applications, such as antimicrobial, antileishmanial, and anticancer properties. These complexes have high cytotoxic activity against cancer cells, being more active than the standard drugs cisplatin, doxorubicin, and tamoxifen. In the present study, we investigated the ability of some DFT methods to reproduce the geometries and NMR spectra of the Bi(III) dithiocarbamate complexes, selected based on their proven antitumor activity. Our investigation revealed that the M06-L/def2-TZVP/ECP/CPCM method presented good accuracy in predicting geometries, while the TPSSh/def2-SVP/ECP/CPCM method proved effective in analyzing the 13C NMR spectra of these molecules. In general, all examined methods exhibited comparable performance in predicting 1H NMR signals. Methods: Calculations were performed with the Gaussian 09 program using the def2-SVP and def2-TZVP basis sets, employing relativistic effective core potential (ECP) for Bi and using the CPCM solvent model. The exchange–correlation functionals BP86, PBE, OLYP, M06-L, B3LYP, B3LYP-D3, M06-2X, TPSSh, CAM-B3LYP, and ωB97XD were used in the study. Geometry optimizations were started from crystallographic structures available at the Cambridge Structural Database. The theoretical results were compared with experimental data using the mean root-mean-square deviation (RMSD), mean absolute deviations (MAD), and linear correlation coefficient (R2). [ABSTRACT FROM AUTHOR]

The adsorption of a conductive mineral toward a collector changes its interface electrochemical property, implying the hydrophobization mechanism of froth flotation. Herein, the interface electrical behavior of chalcopyrite was investigated by in situ scanning electrochemical microscopy (SECM). And the results demonstrated that the treatment of N, N-diethyl-S-[2-amino-2-(hydroxyimino) ethyl] dithiocarbamate ester (DEAHEDTC) significantly reduced the tip feedback current i and heterogenous electron transfer rate constant k of chalcopyrite interface, implying the self-assembly of DEAHEDTC on chalcopyrite surface. The adsorption mechanism investigations further revealed that both DEAHEDTC's C(=NOH)-NH2 and N-C(=S) groups combined with the surface Cu atom(s) of chalcopyrite, leaving its hydrophobic groups outward against chalcopyrite. For the hydrophobic groups that are non-conducting, the electrochemical activity of chalcopyrite interface decreased. While the hydrophobization of DEAHEDTC returned a high flotation recovery of chalcopyrite particles. [ABSTRACT FROM AUTHOR]

The process of development and optimization of anticancer drugs entails the design, synthesis, and elucidating of a diverse range of compounds. Among these are organotin(IV) dithiocarbamate metal complexes, which offer promising potential as anti-cancer agents. Recent studies have underscored the potential of these complexes to exert encouraging anti-proliferative activities against cancer cells, which can be attributed to their distinctive molecular structures and interactions with malignant tissues. This study aimed to refine the chemical constitution of Ph2Sn (N-ethyl-N-benzyldithiocarbamate) through the application of cutting-edge analytical methods, including elemental and spectral analysis (infrared (IR) and NMR spectroscopy). Following optimization, the bioactivity of the newly designed compounds was evaluated on A549 human lung cancer cells utilizing standardized MTT assays to bring a better understanding of the structureactivity relationship (SAR). Our results indicate that these compounds display augmented cytotoxicity vis-à-vis current platinum-based chemotherapeutics, cisplatin, thereby highlighting their potential as an innovative alternative to conventional anti-cancer therapies. [ABSTRACT FROM AUTHOR]

New heteroleptic dppe appended Co(III)-dithiocarbamate (dtc) complex cations with compositions [Co(S2CNEt2)2(dppe)](PF6) (Co-Et), [Co(S2CNPri2)2(dppe)](PF6) (Co-Pr) and [Co(S2CNBun2)2(dppe)](PF6) (Co-Bu) have been synthesized and characterized by microanalysis, spectroscopic methods and crystallographic analysis. The single crystal X-ray diffraction results indicated that in all three complexes, the coordination environment around Co(III) is distorted octahedral and Co(III) is coordinated to four sulfur centers of the two dtc ligands and the two phosphorus centers of the dppe ligand. These complexes serve as precursors to yield cobalt sulfide/cobalt phosphide nano-composites dCo-Et, dCo-Pr and dCo-Bu by solvothermal decomposition of Co-Et, Co-Pr and Co-Bu, respectively. The decomposed materials have been characterized by PXRD and SEM-EDAX and explored as potential electrocatalysts for both oxygen evolution and hydrogen evolution reactions in basic and acidic media, respectively. Catalytic activity is dependent on the precursor complex and best OER and HER activities are observed for dCo-Bu with an η10 of 230 mV and a Tafel slope of 192.11 mV dec−1 for the OER and an η10 of 470 mV and a Tafel slope of 126.21 mV dec−1 for the HER. [ABSTRACT FROM AUTHOR]

Herein we report a visible‐light‐induced trifluoromethylative difunctionalization of styrenes and phenylacetylenes using trifluoromethyl thianthrenium triflate (TT‐CF3+OTf−). The transformation was enabled by the discovery of a photoactive catalytic EDA complex formed between carbazolyl dithiocarbamate and TT‐CF3+OTf−. This three‐component reactivity platform establishes a new paradigm for TT‐CF3+OTf−, significantly expanding its repertoire of photochemically enabled trifluoromethylation reactions. [ABSTRACT FROM AUTHOR]

In light of the important biological activities and widespread applications of organic disulfides, dithiocarbamates, xanthates, thiocarbamates and thiocarbonates, the continual persuit of efficient methods for their synthesis remains crucial. Traditionally, the preparation of such compounds heavily relied on intricate multi‐step syntheses and the use of highly prefunctionalized starting materials. Over the past two decades, the direct sulfuration of C−H bonds has evolved into a straightforward, atom‐ and step‐economical method for the preparation of organosulfur compounds. This review aims to provide an up‐to‐date discussion on direct C−H disulfuration, dithiocarbamation, xanthylation, thiocarbamation and thiocarbonation, with a special focus on describing scopes and mechanistic aspects. Moreover, the synthetic limitations and applications of some of these methodologies, along with the key unsolved challenges to be addressed in the future are also discussed. The majority of examples covered in this review are accomplished via metal‐free, photochemical or electrochemical approaches, which are in alignment with the overraching objectives of green and sustainable chemistry. This comprehensive review aims to consolidate recent advancements, providing valuable insights into the dynamic landscape of efficient and sustainable synthetic strategies for these crucial classes of organosulfur compounds. [ABSTRACT FROM AUTHOR]

Herein we report, the synthesis of single‐atom iron on nitrogen‐doped carbon as a catalyst for the direct formation of Csp3−S bond via borrowing hydrogen strategy using alcohols as the alkylating agent. The catalyst was synthesized by encapsulating ferrocene within the ZIF‐8 framework, followed by pyrolysis and characterized precisely by FE‐SEM, HR‐TEM, XPS, Raman, XRD and EXAFS. The catalyst is robust, displayed an excellent reactivity in borrowing hydrogen reaction and could be recycled five times without any appreciable loss in activity. [ABSTRACT FROM AUTHOR]

Dithiocarbamates have been widely used in various industrial applications, such as insecticides (ferbam) or drug (disulfiram). This study explored the inhibitory effects of dithiocarbamates on human and rat gonadal 3β-hydroxysteroid dehydrogenases (3β-HSD) and investigated the structure-activity relationship and mechanistic insights. The inhibitory activity of six dithiocarbamates and thiourea on the conversion of pregnenolone to progesterone was evaluated using human KGN cell and rat testicular microsomes, with subsequent progesterone measurement using HPLC-MS/MS. The study found that among the tested compounds disulfiram, ferbam, and thiram exhibited significant inhibitory activity against human 3β-HSD2 and rat 3β-HSD1, with ferbam demonstrating the highest potency. The mode of action for these compounds was characterized, showing mixed inhibition for human 3β-HSD2 and mixed/noncompetitive inhibition for rat 3β-HSD1. Additionally, it was observed that dithiothreitol dose-dependently reversed the inhibitory effects of dithiocarbamates on both human and rat gonadal 3β-HSD enzymes. The study also delved into the penetration of these dithiocarbamates through the human KGN cell membrane and their impact on progesterone production, highlighting their potency in inhibiting human 3β-HSD2. Furthermore, bivariate correlation analysis revealed a positive correlation of LogP (lipophilicity) with IC50 values for both enzymes. Docking analysis indicated that dithiocarbamates bind to NAD+ and steroid-binding sites, with some interactions with cysteine residues. In conclusion, this study provides valuable insights into the structure-activity relationship and mechanistic aspects of dithiocarbamates as inhibitors of human and rat gonadal 3β-HSDs, suggesting that these compounds likely exert their inhibitory effects through binding to cysteine residues.

To determine of arsenic species in real water samples using electrothermal atomic absorption spectrometry, a high-performance in-situ solvent formation microextraction technique has been developed using homogenous liquid – liquid microextraction concepts. The developed method was based on the use of a synthesized imidazolium-based ionic liquid (IL) modified with ammonium pyrrolidine dithiocarbamate as a task-specific ionic liquid (TSIL), which was chelated with As(III) and then converted to a hydrophobic IL using ammonium hexafluorophosphate in anion exchange reactions. As(V) was reduced to As(III), using a satisfied reducing agent, and the total amount of As was analyzed using ETAAS. TSIL acts simultaneously as an extracting solvent and a chelating agent. The characterization of the synthesized TSIL was performed using13CNMR and FTIR analyses. When optimal conditions were met, linear dynamic ranges of 0.5–50 µg/L and 0.5–20 µg/L were obtained in the determination of As(III) and total As, respectively. The limits of detection (LOD) and quantitation (LOQ) were determined to be 0.021 µg/Land 0.064 µg/L for the determination of As(III) (for concentration 20 µg/L), respectively, and the standard deviation (RSD%, n = 7) was 2.0%. To evaluate the validity of the method, it was successfully applied for As species determination in different real water samples. [ABSTRACT FROM AUTHOR]

This research aims to prepare different antioxidant intercalated layered double hydroxides (LDHs) and compare the thermal oxidation and ultraviolet (UV) aging resistances of different modified asphalts. The ion exchange technique was used to intercalate three different antioxidants: 3-(3,5-di-tert-butyl-4-carboxyphenyl) propionic acid, antioxidant 1222, and sodium dibutyl dithiocarbamate (rubber accelerator TP) into the interlayer of LDHs. The morphology, structures, UV blocking, and free radical scavenging properties of different antioxidant intercalated LDHs were characterized, respectively. The effects of the anti-aging agents on the physical properties (penetration, softening point, ductility, and viscosity); rheological behaviors (complex modulus and phase angle); and functional groups (C=O and S=O) of asphalt both before and after thermal oxidation aging and UV aging were systematically investigated. The results of the crystal structure and functional group analysis show that the three different antioxidants can be successfully inserted into the interlayer of LDHs without destroying their layered structures. Antioxidant intercalated LDHs exhibit a remarkable capacity for absorbing UV rays, coupled with a moderate ability to reflect UV light. Moreover, the inclusion of antioxidants into the interlayers of LDHs confers upon them the ability to scavenge free radicals. After 2 h of reaction, the free radical scavenging rates of LDHs-3, LDHs-1222, and LDHs-TP were 57.7%, 35.6%, and 17.1%, respectively. With an increase in the content of the antioxidant intercalated LDHs, the performance of the modified asphalt varies, and 4% is the optimal content of the anti-aging agents. Asphalts with the three antioxidant intercalated LDHs all had favorable storage stability, and their physical and rheological properties were improved after aging compared to LDHs-modified asphalt. The LDHs-3-modified asphalt showed the best anti-ultraviolet aging effect, while LDHs-1222-modified asphalt showed the best anti-thermal oxidation aging effect. This research lays the foundation for developing aging-resistant asphalt and improving the durability of asphalt pavement. [ABSTRACT FROM AUTHOR]

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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]

Five new metal complexes of Fe(II) (1), Co(II) (2), Ni(II) (3), Cu(II) (4), and Zn(II) (5), derived from an N-cyclohexyl N-(3,4-dimethoxybenzyl) dithiocarbamate ligand, have been successfully synthesized and fully characterized by different analytical techniques i.e. elemental analyses, FT-IR, UV-Vis, 1H & 13C NMR, and HRMS. Furthermore, complexes 4 and 5 have been characterized by the SC-XRD technique. Complex 4 adopts a distorted square planar geometry around the Cu(II) center while complex 5 adopts a distorted tetrahedral geometry around the Zn(II) center. In addition, an eight-membered symmetric chair-like metallacycle ring containing two Zn(II) centers has also been found in complex 5. XRD data also show that complexes 4 and 5 are stabilized by various weak intermolecular hydrogen bonding interactions. The course of the thermal degradation of metal complexes 1–5 has been examined by TG-DTA data which revealed that metal sulphide formed as the final residue. Complexes 1–5 demonstrated concentration-dependent cytotoxicity and growth inhibition of DL tumor cells. Among the compounds, complexes 1, 4, and 5 showed significant cytotoxicity and induced a loss in the viability of DL cells. Therapy with complexes 1, 4, and 5 protects DL tumor-bearing animals from exacerbation of the disease, increases lifespan, and significantly improves the histopathological parameters of the vascularized organ, including preventing metastasis. Overall cytotoxicity assay results indicate that all complexes have remarkable cytotoxic potential in comparison with the free ligand. [ABSTRACT FROM AUTHOR]

This study reports a novel analytical approach for the simultaneous determination of ethylene-thiourea (ETU) and propylene-thiourea (PTU) in fruits and vegetables by (reverse phase) high-performance liquid chromatography (HPLC) coupled to inductively coupled plasma-tandem mass spectrometry (ICP-QQQMS or ICP-MS/MS). A baseline separation of ETU and PTU was achieved in less than 5 min. A robust method validation by using the accuracy profile approach was performed by carrying out four measurement series in duplicate at six different levels over a timespan of 4 weeks (different days). The recovery factors ranged from 87 to 101% for ETU and from 98 to 99% for PTU (depending on the spiking level). The coefficient of variation in terms of repeatability (CVr) ranged from 1 to 4.7% for ETU and from 1.8 to 3.9% for PTU (depending also on the analyte level) while the coefficient of variation in terms of intermediate reproducibility (CVR) ranged from 3.4 to 10% for ETU and from 1.8 to 10.8% for PTU. The limit of quantification was 0.022 mg kg−1 (wet weight) for ETU and 0.010 mg kg−1 (ww) for PTU. This novel approach was proved to be highly robust and suitable for the determination of ETU and PTU in foodstuffs of vegetal origin. [ABSTRACT FROM AUTHOR]

This article examines the impact of various accelerators on the vulcanization process and mechanical properties of natural rubber. The study reveals that different accelerators have different effects on the cure time and strength of the rubber. For example, thiurams and dithiocarbamates result in faster cure time, while sulphenamides, particularly TBBS, provide better tensile strength. The article also emphasizes the importance of using the correct ratios of rubber chemicals and extenders to achieve desired product characteristics. Overall, the findings suggest that the choice of accelerator plays a significant role in determining the properties of vulcanized rubber. [Extracted from the article]

Although cisplatin is useful in the treatment of cancer, it has a series of side effects that limit its use. Dithiocarbamates reduce the toxicity of platinum due to their structure and the presence of S, and N donating groups. In this article, the interaction of [Pt(bpy)(isopentyl.dtc)]NO3, where bpy is bipyridine and isopentyl. dtc is isopentyl-dithiocarbamate, with BSA, bovine serum albumin has been studied. The molecular binding method, including UV-Vis and fluorescence titration, was carried out in conditions including pH = 7.4 and temperatures of 27 and 37 °C. The negative values of enthalpy (ΔH°b) and entropy (ΔS°b) show that the driving forces of this interaction are hydrogen and van der Waals, and the negative value of the Gibbs free energy, ΔG°b indicates that the interaction proceeds spontaneously. The fluorescence results showed that the quenching mechanism is the static type and the Stern Volmer constant, KSV, was also obtained. The fluorescence titration method data displayed that the quenching mechanism is static. Binding constant (Kb), binding point (n), Hill coefficients, nH, Hill constant, KH, number of binding sites, g, BSA melting temperature, Tm, were also obtained. Finally, the molecular docking method result shows the binding constant, Ki and binding free energy for the platinum complex are -6.53 and 16.39 kcal mol-1, respectively, and also the proper position of binding on BSA can be considered the site I in the subdomain IIA. [ABSTRACT FROM AUTHOR]

The rapid emergence and spread of multidrug-resistant microorganisms is threatening our ability to treat common infections, with serious medical, social, and economic consequences. Despite substantial progress in the global fight against antibiotic resistance, the number of effective antibiotics is rapidly decreasing, underlying the urgent need to develop novel antimicrobials. In the present study, the green synthesis of novel iodine-substituted tricyclic flavonoids has been accomplished using an eco-friendly reagent, HPW-SiO2, as a cyclization agent for the precursor 3-dithiocarmamic flavanones. In vitro antimicrobial activity of the new compounds was evaluated using minimum inhibitory concentration (MIC) and minimum bactericidal/fungicidal concentrations. All tested compounds displayed potent inhibitory activity against all tested microbial strains, with the lowest MIC values of 0.12 µg/mL and 0.48 µg/mL recorded for compound 5c against Gram-positive bacteria Bacillus subtilis and Staphylococcus aureus. Higher MIC values (7.81 µg/mL) were registered for several flavonoids against Gram-negative bacteria Escherichia coli and Acinetobacter pittii. No inhibitory activity was evidenced against Pseudomonas aeruginosa strain. The highest antifungal activity was displayed by flavonoid 5d against Candida krusei (MIC = 3.9 µg/mL). The same compound also exhibited the most potent bactericidal and fungicidal activity against Bacillus subtilis (0.9 µg/mL) and Staphylococcus aureus (1.97 µg/mL), Candida albicans, and Candida krusei (7.81 µg/mL). Based on the reported results, we believe that the novel iodine-substituted tricyclic flavonoids have good potential to become new antimicrobial agents effective against bacterial and fungal strains, including WHO-priority pathogens.

The antioxidant properties of 3-dithiocarbamic flavanones have been investigated. The influence of the halogen substituents on ring A of the flavanones and the nature of the secondary amine from the dithiocarbamic moiety have been accounted. The results indicated that the presence of a halogen substituent at the C-8 position of the benzopyran ring induce better antioxidant properties against DPPH and ABTS than butylated hydroxytoluene (BHT) and ascorbic acid. The presence of a halogen substituent at the mentioned position appears to induce a higher stability for a free radical intermediate at the C-3 position of the benzopyran ring. A free radical enolate is most likely to be involved in the antioxidant activity of this dithiocarbamic flavanone. It is a stable intermediate that supports the influence of dithiocarbamic moiety on the antioxidant properties of the reported flavanones.

An environmentally friendly, metal-free, and efficient C(sp2)–S coupling reaction protocol between aniline and low-cost tetraalkylthiuram disulfides was developed to synthesize aryl dithiocarbamates. The targets for developing the method included catalyst-free, base-free, mild reaction conditions, room temperature synthesis with high yields, and broad substrate scope. Apart from this, our approach is also helpful for synthesizing potentially bioactive compounds and drug modification. An antimicrobial assay and a docking study on dihydrofolate reductase (DHFR) and dihydropteroate synthase (DHPS) enzymes of the three synthetic derivatives were performed to evaluate the antimicrobial potency of the new compounds and thus inhibit the enzyme's action. [ABSTRACT FROM AUTHOR]

Transition metal inserted NbS2 (TxNbS2) compounds receive great attention due to their intriguing and diverse magnetic and electric transport properties. Typically, these compounds are prepared by high-temperature synthesis from the elements, which is time and energy-consuming and yields highly crystalline products. So far, no route for preparing these compounds from precursors by thermal decomposition has been reported. Herein, we report the synthesis of a dithiocarbamate of niobium Nb2S4(CS2NH2)4 as a precursor for the synthesis of NbS2 by this preparative strategy. Furthermore, we demonstrate that a co-decomposition with dithiocarbamates of transition metals (here, Co and Pd) is a viable route for the synthesis of TxNbS2-type compounds. This is a promising route for the exploration of these compounds' properties in the form of, e.g., nanocrystalline or thin film samples. [ABSTRACT FROM AUTHOR]

Small, but important, differences in the structure–property relationships between ionomers composed of amidinium or imidazolinium groups with alkylcarbamate or alkyldithiocarbamate counterions have been examined experimentally by us previously. To unravel the sources of these differences, DFT calculations are conducted here for ion‐pair complexes (IPs) of these systems and their corresponding uncharged base and acid components (NPs). Calculations include IPs and NPs in which the amidine/amidinium and imidazoline/imidazolinium groups are anchored to a dimethylsiloxane pentamer. A surprising dependence of proton transfer on the dielectric constant (ε) of the medium is found for the systems: Whereas interconversion between the NPs and IPs is strongly dependent on medium dielectric in systems with an alkylcarbamate, none of the initial IP forms with an alkyldithiocarbamate transforms to an NP. Although the calculations do not include individual solvent–solute molecular interactions, they do probe how the components sense their bulk environments. The lack of detectable reversible proton transfer from the amidinium or imidazolinium cations to the dithiocarbamates is consistent with the "principle of proton affinity/pKa equivalence": Because the acidity of dithiocarbamates is higher than that of carbamates, the gap between their proton affinities (ΔPA) is decreased, favoring stronger electrostatic‐based H‐bonds in the ion‐pair complexes of the dithiocarbamates. The differences can also be estimated from the Deuri–Phukan nucleophilicity index scale, which is based on DFT calculations and suggests a strong dependence of proton transfer on the nucleophilicity of the base and the dielectric constant of the solvent. Predictions from these calculations on some important experimental systems are mentioned. [ABSTRACT FROM AUTHOR]

Experimental data were summarized to assume that dinitrosyl iron complexes (DNICs) with thiol-containing ligands are an endogenous "working form" of the nitric oxide (NO) system in living organisms. DNICs can function as donors of both neutral NO molecules, which are responsible for positive regulatory effects of the NO system on various physiological and biochemical processes in humans and animals, and nitrosonium cations (NO+), which are responsible mostly for negative cytotoxic activity of the system. Special attention is paid to the finding that DNICs, especially in combination with dithiocarbamate derivatives, suppress SARS-CoV-2 infection in Syrian hamsters. [ABSTRACT FROM AUTHOR]

Metal compounds continued to attract diverse applications due to their malleability in several capacities. In this study, we present our findings on the crystal structures and functional properties of Ni2+ and Cu2+ complexes of N'-(2,6-dichlorophenyl)-N-mesitylformamidine dithiocarbamate (L) comprising [Ni-(L)2] (1) and [Cu-(L)2] (2) with a four-coordinate metal center. We established the two complex structures through 1H and 13C nuclear magnetic resonance (NMR), elemental, and single-crystal X-ray analysis. The analyses showed that the two complexes are isomorphous, having P21/c as a space group and a unit-cell similarity index (π) of 0.002. The two complexes conform to a distorted square planar geometry around the metal centers. The calculated and experimental data, including bond lengths, angles, and NMR values, are similar. Hirshfeld surface analysis revealed the variational contribution of the different types of intermolecular contacts driven by the crystal lattice of the two solvated complexes. Our knowledge of the potential biological implication of these structures enabled us to probe the compounds as prospective CYP3A4 inhibitors. This approach mimics current trends in pharmaceutical design and biomedicine by incorporating potentially active molecules into various media to predict their biological efficacies. The simulations show appreciable binding of compounds 1 and 2 to CYP3A4 with average interaction energies of –97 and –87 kcal/mol, respectively. The protein attains at least five conformational states in the three studied models using a Gaussian Mixture Model-based clustering and free energy prediction. Electric field analysis shows the crucial residues to substrate binding at the active site, enabling CYP3A4 structure to function prediction. The predicted inhibition with these Ni2+ and Cu2+ complexes indicates that CYP3A4 overexpression in a diseased state like cancer would reduce, thereby increasing the chemotherapeutic compounds' shelf-lives for adsorption. This multidimensional study addresses various aspects of molecular metal electronics, including their application as substrate-mimicking inhibitors. The outcome would enable further research on bio-metal compounds of critical potential. [ABSTRACT FROM AUTHOR]

The study describes synthesizing and characterizing a novel dithiocarbamate-functionalized magnetic nanocomposite. This nanocomposite exhibits several desirable properties, including a large pore diameter of 2.55 nm, a high surface area of 1149 m2/g, and excellent capturing capabilities. The synthesis process involves the preparation of highly porous magnetic nanocomposites, followed by functionalization with dithiocarbamate functional groups through a reaction with carbon disulfide and amine. The synthesized nanocomposite was thoroughly characterized using various techniques, including X-ray diffraction analysis, transmission electron microscopy, scanning electron microscopy, Fourier-transform infrared spectroscopy, and thermogravimetric analysis. The performance of the mesoporous nanocomposite as an adsorbent for removing Pb(II), Cd(II), and Cu(II) cations from contaminated water was evaluated. The study finds that the maximum removal efficiency for Pb(II), Cd(II), and Cu(II) cations is achieved at pH values above 4. The optimal contact time for achieving 100% removal efficiency of the mentioned cations ranged between 60 and 120 min. Within this time range, the adsorbent exhibited efficient capture of the heavy metal cations from contaminated water. Additionally, the appropriate amount of adsorbent required for complete elimination of the heavy metal cations is determined. For Cd(II), the optimal dosage was found to be 50 mg of the adsorbent. For Cu(II), the optimal dosage was determined to be 40 mg. Finally, for Pb(II), the optimal dosage was 30 mg. The adsorbent's regeneration capability was demonstrated, showing that it could be reused for five consecutive runs. [ABSTRACT FROM AUTHOR]

The reaction of n-butylamine with carbon disulfide in the presence of NaOH followed by the reaction with 2-chloroethanol or benzоyl chloride leads to the formation of previously unknown S-organyl-N-butyldithiocarbamates in 83–92% yield. The flotation activity of 2-hydroxyethylbutyldithiocarbamate as an additional collector in the flotation of gold-bearing sulfide ore was studied. [ABSTRACT FROM AUTHOR]