Dithiocarbamate Ligands Research Articles

Integrated Molecular Docking and Experimental Analysis of Ni(II) Proline Dithiocarbamate Cytotoxicity in MCF-7 Breast Cancer Cells.

Chemotherapy is one of the most effective and widely used treatment types for breast cancer. The Ni(II) proline dithiocarbamate (Ni(II)ProDtc) complex has been synthesized as a potential anticancer agent with minimal systemic toxicity. The dithiocarbamate ligand, combined with the amino acid proline, holds promise as a radio chemotherapeutic target agent in tumors. The anticancer activity of a Ni(II) complex compound with a proline dithiocarbamate ligand was tested on the MCF-7 breast cancer cell line as part of a study on essential metal-based therapeutics. Molecular docking studies identified the active sites for the estradiol-estrogen receptor-α protein. The Ni(II)ProDtc complex was synthesized and characterized using melting point analysis, conductivity measurements, UV-Vis spectroscopy, and FT-IR spectroscopy. The cytotoxicity of the complex was evaluated in vitro using the MCF-7 breast cancer cell line. The UV-Vis spectrum at 246 nm indicated the π→π* intraligand transition of the CS2 group, while FT-IR analysis revealed peaks at 364-457 cm-1 corresponding to the bonding between Ni and Sulfur (S) and Oxygen (O) from proline. Further, the UV-Vis spectrum displayed bands at 212 and 676 nm, and FT-IR data at 387-691 cm-1, confirming the coordination of the Ni(II) atoms with sulfur, nitrogen, and oxygen in the isoleucine dithiocarbamate ligand. In vitro, cytotoxicity tests revealed that Ni(II)ProDtc induced cell death in the breast cancer cell line, showing significant morphological changes in MCF-7 cancer cells, with an IC50 value of 315.70 µg/mL. The Ni(II)ProDtc complex was successfully synthesized and demonstrates anticancer activity in MCF-7 breast cancer cells, indicating significant potential as an anticancer agent for breast cancer.

Synthesis, structural and DFT studies on copper(II) complexes involving dithiocarbamate ligands having long chain hydrocarbons: precursor for copper sulfide photocatalyst

Synthesis, structural and DFT studies on copper(II) complexes involving dithiocarbamate ligands having long chain hydrocarbons: precursor for copper sulfide photocatalyst

Single and mixed dithiocarbamato metal(III) complexes (Co, Rh, and Ir): Crystal and molecular structure description and interplay

This review focuses on the crystal and molecular structures of single and mixed dithiocarbamate ligands of cobalt, rhodium, and iridium in the +3 oxidation state. The complexities of their chelating and bridging modes come into play through modification of the substituents on the carbamate nitrogen atoms of the ligands and additional coordination of secondary phosphino-containing ligands, culminating in various applications such as biological, analytical, medicine, and catalysis. Other considerations include the geometrical coordination environments around the metal centres and their comparison with isostructural congeners. The distortions around the metal centres and their subsequent effects on the symmetries of bonds in the primary and secondary coordination spheres are discussed. The trans-effects of secondary P-ligands and their effects on geometrical alignment and structural stability have become valuable yardsticks in analyzing structural modifications and stabilities.

Heavy metal ions in polluted water removable by synthesising a new compounds for dithiocarbamate derivatives

Metal ion poisoning in water and industrial effluents threatens ecosystems and human health. The development of efficient metal ion removal technologies has garnered attention in recent years. This work synthesizes and characterizes dithiocarbamate complexes as metal ion scavengers. Used to make dithiocarbamate ligands. Different metal salts were added to carbon disulfide and the proper amines to initiate substitution reactions. The complexes were characterized using FTIR, UV-Vis, mass spectroscopy, 13C-, 1H-NMR, magnetic susceptibility, melting point, and electrical conductivity molar EC. Data from spectroscopy and analysis indicate the development of two-type macrocyclic complexes with the formula [M(L)]2, where M = FeII, CoII, and ZnII ions. Tetrahedral geometries around the metal core and the second general formula [M(L)(H2O)2]2, where M = MnII, NiII, CuII, suggested octahedral structures. Heavy water pollution has been removed using this essential ligand. Metal ion scavenging of 96–98% was possible with the produced dithiocarbamate complexes. This work developed unique and efficient strategies for metal contamination removal from aquatic settings, promising environmental remediation and human health protection. Optimizing synthesis conditions and scaling up operations are needed to fully use these compounds in real-world applications. KEY WORDS: Dithiocarbamate ligand, Transition metal complexes, Spectral characterization, Coordination chemistry, Dithiocarbamate complexes, Scavenger heavy metal ions Bull. Chem. Soc. Ethiop. 2024, 38(6), 1583-1593. DOI: https://dx.doi.org/10.4314/bcse.v38i6.7

Synthesis and anticancer activity of Pd(II) and Pt(II) complexes of dodecyl based dithiocarbamate ligands: Insight into the C-H∙∙∙Pt interaction using X-ray structure, DFT, Hirshfeld surface and AIM analysis

Four new homoleptic complexes bis(N-dodecyl-N-benzyl)dithiocarbamato-S,S’)M(II) (where M=palladium (1), platinum (3)) and bis(N-dodecyl-N-(2-hydroxybenzyl)dithiocarbamato-S,S’)M(II) (where M=palladium (2), platinum (4)) were synthesized and characterized using elemental analysis, FTIR and NMR spectra. The crystal structures of 1 and 4 were solved by single crystal X-ray diffraction technique. Single crystal X-ray analysis of the two of the complexes (1 and 4) revealed the presence of a distorted square planar coordination geometry (S4) about the metal centre. Complex 4 revealed two intermolecular anagostic C-H∙∙∙Pt interactions which were characterized through a comprehensive set analysis using single crystal X-ray diffraction (experimental) and DFT, Hirshfeld surface analysis and AIM (theoretical) analysis. The electronic behavior, MEP surfaces, FMO and DOS studies of the complexes 1 and 4 were investigated employing DFT. A strong correlation has been found between both experimental and theoretical bond parameters. MTT assay was used to study the antitumor activities of 1–4 against MCF7 cancer cells. The results reveal that all complexes have fine anticancer activities.

Synthesis, spectral, DFT and anticancer studies on bis(N-(3-methoxybenzyl)-N-(pyridin-3-ylmethyl)dithiocarbamato-S,S’)M(II) (M= Pd, Pt)

We reported synthesis of bis(N-(3-methoxybenzyl)-N-(pyridin-3-ylmethyl)dithiocarbamato-S,S’)M(II) (where M(II) = palladium(II) (1), platinum(II) (2)). Both the complexes were characterized by elemental analysis, FTIR, UV–visible, 1H and 13C NMR spectroscopy. Based on FTIR spectral studies, bidentate coordination of dithiocarbamate ligand was proposed for both complexes. UV–visible spectral data confirm the formation of square planar complexes. The structure properties, frontier molecular orbital (FMO), molecular electrostatic potential (MEP), chemical reactivities and Mulliken charges were investigated using density functional theory (DFT)/B3LYP methods with 6-31+G (d, p) basis sets and LanL2DZ for light atoms and heavy atoms, respectively. FMO and Mulliken charges recognize the chemical active sites of 1 and 2 responsible for its chemical activity. In vitro anticancer activity of complexes 1 and 2 were analyzed on MCF-7 by MTT assay method. Results show that platinum complex 2 has higher activity compared to these of palladium complex 1.

Fluorinated‐Thiolate Osmium(III) and Osmium(IV) Complexes Bearing N,N‐diethyldithiocarbamate and Substituted Phosphines. Synthesis, Crystal Structures and DFT‐Studies

AbstractThe paramagnetic osmium(III) [Os(SRF)(S2CNEt2)2(P(C6H4X‐4)3)] (RF=C6F4H−4, C6F5; X=OCH3, CH3, F) (1–6) along with diamagnetic osmium(IV) [Os(SRF)2(S2CNEt2)2] (7–8) complexes were obtained from [Os(SRF)4(P(C6H4‐X)3)] and NaS2CNEt2, which were characterized by FAB mass spectrometry, IR spectroscopy, single crystal X‐ray diffraction, and for the diamagnetic 7 also by NMR. TD‐DFT calculations were performed to simulate the absorption spectra of complexes. In the visible region, LMCT transitions contribute to the calculated intensities, which are somewhat related to the color of the synthesized compounds. In the ultraviolet region, the phosphine ligand plays a significant role in MLCT transitions, which results in Os(III) complexes exhibiting an intense band in that region. Topological analysis and electron localization function (ELF) maps calculated for 6 and 7 confirm the strong ionic character of the Os−S coordination bonds formed by the thiophenolate and dithiocarbamate ligands. This comprehensive study provides information on the structure, bonding, and electronic properties of osmium complexes, for potential applications in catalysis, materials science, and biological systems.

Zn(II) and Cd(II) complexes of dithiocarbamate ligands: synthesis, characterization, anticancer, and theoretical studies

ABSTRACT 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.

Homoleptic nickel(II)-dithiocarbamates as potent homogeneous electrocatalysts for hydrogen evolution reaction: Effect of positional isomeric –OH group on electrocatalytic properties

Three positional isomeric homoleptic Ni(II) dithiocarbamate complexes having general formula [Ni(L)2] (L=N-benzyl-1-(2-hydroxyphenyl) dithiocarbamate (Ni-1); N-benzyl-1-(3-hydroxyphenyl) dithiocarbamate (Ni-2) and N-benzyl-1-(4-hydroxyphenyl) dithiocarbamate (Ni-3)) have been synthesized and characterized by elemental analysis, FT-IR, UV–Vis., multinuclear NMR spectroscopy and single crystal X-ray diffraction. The single crystal X-ray analysis for Ni-2 reveals distorted square planar geometry around Ni(II), that is satisfied by four sulfur centers of two N-benzyl-1-(3-hydroxyphenyl) dithiocarbamate ligands. The nature of weak interactions in Ni-2 have been explored using Hirshfeld surface analysis, which suggest that the percentage contribution of O···H interactions is more than S···H interactions. These complexes have been employed as homogeneous catalysts for electrochemical hydrogen evolution reaction suggesting turnover frequency (TOF) of 566.2, 457.2 and 867.9 s−1 for Ni-1, Ni-2 and Ni-3, respectively on adding 30 mM trifluoroacetic acid (TFA). Also, the overpotential (η) values for Ni-1, Ni-2 and Ni-3 are 0.862, 0.872 and 0.723 V, respectively. The variation in the electrocatalytic properties was explained on the basis of theoretical calculations which suggested that the para-OH isomer complex possess relatively larger HOMO-LUMO energy gap, compared to ortho-OH and meta-OH isomeric complexes and indicated the relative less stable nature of para-OH isomer complex and its better susceptibility towards electrons at a lower negative potential.

Oxidative-addition of tetramethylthiuram disulfide (Me4TDS) and monosulfide (Me4TMS) at a triosmium centre: Generation of dithiocarbamate, trithiocarbamate, thiocarboxamide and amino-carbyne ligands

Thermolytic reactions of [Os3(CO)12] with tetramethylthiuram disulfide (Me4TDS) and tetramethylthiuram monosulfide (Me4TMS) are described. While both afford the anticipated bis(dithiocarbamate) complex cis-[Os(CO)2(S2CNMe2)2] (1) as the major product, unexpected secondary products result in both cases. With Me4TDS this is the trithiocarbamate-dithiocarbamate complex cis-[Os(CO)2(S2CNMe2)(S3CNMe2)] (2) resulting (formally) from sulfur insertion into an Os-S bond. Heating 1 with further Me4TDS did afford 2, albeit in small amounts and on a timeframe incompatible with its formation under the initial reaction conditions. From the Me4TMS reaction, binuclear [Os2(CO)3(S2CNMe2)2(µ-CNMe2)(µ-SCNMe2)] (3) is a secondary product. It contains dithiocarbamate, thiocarboxamide and amino-carbyne ligands, the last two resulting (formally) from the oxidative addition of a C-S bond in Me4TMS. Both new complexes have been characterised by X-ray crystallography.

Dinitrogen-bridged ruthenium(II) complexes featuring dithiocarbamate ligands

In quest of low molecular weight metal-thiolate complexes as model complexes for nitrogenase, four binuclear ruthenium(II) dinitrogen-bridged complexes featuring dithiocarbamate ligands, [{(Me3tacn)Ru(κ2-S2CNR2)}2(µ-N2)][PF6]2 (Me3tacn = 1,4,7-trimethyl-1,4,7-triazacyclononane; 1, R = Me; 2, R = Et; 3, R = nPr; 4, R = iPr), were synthesized by reduction of [(Me3tacn)RuIII(κ2-S2CNR2)Cl]PF6 with zinc powder in a nitrogen atmosphere. A 16-electron mononuclear ruthenium(II) species [(Me3tacn)Ru(κ2-S2CNnPr2)]PF6 (3′) was isolated during preparation of 3, which may help elucidate the formation of complexes 1-4. Molecular structures of complexes 1, 2, 4 and 3′ were established by single crystal X-ray diffraction analysis. Moreover, complexes 1-4 were characterized by infrared, 1H NMR, UV–vis, fluorescence, Raman (solid state and solution state) spectroscopies and mass spectrometry, and their electrochemical properties were also investigated. Density functional theory (DFT) calculation was performed on complex 2 to study its Lewis structure and explain the UV–vis absorption spectra. Structural and DFT analyses demonstrate that N2 activation is accompanied by electron redistribution of the dithiocarbamate ligands.

Evaluation of DFT methods for predicting geometries and NMR spectra of Bi(III) dithiocarbamate complexes with antitumor properties.

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. 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).

Design and synthesis of heteroleptic Ni(II) dipyrrin complexes for electrochemical proton reduction reactions: Cyclic voltammetric and theoretical studies

The effect of nuclearity on electrochemical hydrogen generation using new heteroleptic Ni(II) complexes containing redox-active dipyrrin and dithiocarbamate ligands has been described. Complexes 1–2 have been meticulously characterized by spectroscopic studies (ESI-MS, IR, 1H, 13C NMR, UV–vis) and their structures unambiguously confirmed by X-ray single crystal analyses. Electrocatalytic properties of the complexes toward hydrogen evolution reaction have been investigated by cyclic voltammetric studies in an organic medium in the presence of acetic acid as a weak proton source. Notably, complexes 1 and 2 produce H2 via doubly reduced Ni(II) species i.e. Ni(0) in the presence of acetic acid. Further, these complexes exhibited significant electrocatalytic activity (TOF: 264 (1) and 650 s−1 (2). Controlled potential electrolysis established a minimum Faradaic efficiency of 92 (1) and 96 % (2). Complex 2 exhibited higher turnover frequency relative to 1, while 1 showed lower overpotential (0.35 V) in comparison to 2 (0.45 V). The stability of the complexes and the amount of produced H2 has been investigated by bulk electrolysis study. A tentative mechanism (ECEC; E, electrons and C, chemical steps) and involved intermediate species for the proton reduction reaction for 1 has been established by theoretical studies.

Supramolecular architecture of sodium heterocyclic dithiocarbamate salt: Insights from spectral analysis and bond valence sum characterization

The hydrated sodium salt of 1,2,3,4-tetrahydroquinolinedithiocarbamate (1) has been successfully synthesized and characterized using IR, NMR, and X-ray single crystal analysis. The υC–S and thioureide υC–N bands appeared at 1484 cm−1 and 968 cm−1, respectively, in Na(H2O)3+(thqdtc)– • H2O. The notable NCS2 carbon signal emerged at 212 ppm, credited to unique nitrogen and sulfur-induced deshielding effects. Compound 1 crystallizes in the monoclinic system, P21/c space group, with dimensions a = 14.4297(4) Å, b = 6.1534(2) Å, c = 17.6701(4) Å, β = 108.7340(10)°, V = 1485.83(7) Å3, and Z = 4. The structure of 1 exhibits a supramolecular architecture through secondary interactions, such as weak intermolecular interactions that link the molecules into a linear polymeric chain. The incorporation of heterocyclic rings in the dithiocarbamate ligands leads to the formation of an intriguing supramolecular architecture, as confirmed by BVS analysis results. The BVS value of sodium does not agree well with the formal oxidation state due to the interactions of anions, cations, coordinated and uncoordinated water molecules.

Antiproliferative activity of Fe(II), Co(II), Ni(II), Cu(II), and Zn(II) complexes of dithiocarbamate: synthesis, structural characterization, and thermal studies.

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.

Dithiocarbamate-based novel anti-histaminic agents: synthesis, characterization, crystal structure and thermal study.

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.

Direct detection of dithiocarbamate fungicides by SALDI/MS using porous TiC ceramic powder as a substrate.

Dithiocarbamate fungicides (DTCs) have been widely used all over the world. Some of them show toxicities, such as growth toxicity and teratogenicity. Therefore, the analysis of DTCs in environments or crops is very significant. However, their direct and individual analysis was difficult, because most of them are metal complex compounds and have macromolecular properties and a low solubility in water or organic solvents. In the conventional analytical methods for DTCs, the total amount of DTCs was obtained by the quantification of the derivatives of the ligand or by measuring the carbon disulfide formed by the decomposition of the fungicides. Surface assisted laser desorption (SALDI)/MS can detect various compounds, such as metal complexes and macromolecules, present in a nanostructured substrate. The porous titanium carbide (TiC) ceramic powder shows adsorptive properties to various substances and can be used as a substrate for SALDI/MS. In this study, a method for the individual and direct detection of dithiocarbamate pesticides by SALDI/MS using porous TiC ceramics as a substrate has been developed. The dithiocarbamate fungicide was mixed with the porous TiC powder in a mortar, and the mixture was analyzed by SALDI/MS. The deprotonated ion of the ethylene-bis-dithiocarbamate complex, mancozeb or zineb, was detected in the negative ion mode. For the dimethyldithiocarbamate complexes, ferbam and ziram, the ion of the eliminated dithiocarbamate ligand was detected in the positive ion mode. Calibration curves by the present method for Manzeb showed good linearity by using an internal standard material. Based on these results, we concluded that this method is useful for the analysis of DTCs.

Synthesis, Characterization and Antibacterial Activity of Sn(II) and Sn(IV) Ions Complexes Containing N-Alkyl-N-Phenyl Dithiocarbamate Ligands

In the current study, ligands S2 donor atoms, sodium N-methyl-N-phenyldithiocarbamate [L1], and sodium N-ethyl-N-phenyldithiocarbamate [L2] are prepared from carbon disulfide with N-methyl aniline and N-ethyl aniline, respectively. Sn(II) and Sn(IV) ions complexes containing N-alkyl-N-Phenyl dithiocarbamateare prepared and characterized by CHNS elemental analysis, infrared spectroscopy (FT-IR), 1HNMR-spectroscopy, mass spectroscopy, UV-visible spectroscopy, magnetic susceptibility and conductivity measurements. The analytical and spectral data show that the stoichiometry for all complexes is 1 : 2 metal to ligand. The spectral data confirm good coordination of dithiocarbamate ligand with the metal through sulfur atoms of dithiocarbamate moiety. Molar conductivity of complexes are measured using DMF as a solvent and indicated that the complexes of Sn(II) are non-ionic whereas Sn(IV) complexes are ionic. The ligands L1 and L2 and their complexes are examined against Staphylococcus aureus bacteria and Escherichia coli bacteria.

Synthesis, crystal structure and screening for anticonvulsant and antianxiety activities of three new Ni(II), Cu(II), and Zn(II) dithiocarbamate complexes

A potassium N-(4-fluorobenzyl) N-(naphthalen-1-ylmethyl) dithiocarbamate ligand (fbnm) has been isolated in a basic medium and its Ni(II), Cu(II), and Zn(II) complexes 1–3 were synthesized. All new compounds have been characterized by elemental analyses, magnetic susceptibility, IR, NMR, and UV–Vis techniques. Complexes 2 and 3 have been further characterized by single-crystal X-ray diffraction data. Zn(II) complex adopts tetrahedral geometry whereas Ni(II) and Cu(II) complexes adopt square planar geometry around the metal ions. In addition, the bite angles found around the metal chelate rings in complexes 2 and 3 suggest that these geometries are slightly distorted from regular geometry. Complexes 2 and 3 are stabilized by intermolecular CH···S, CH···π and CH···F interactions. The thermal degradations of metal complexes 1–3 have been examined by TG-DTA data which designates that metal sulfide is formed as the final entity. The anticonvulsant activity of ligand fbnm and its Ni(II), Cu(II), and Zn(II) complexes have been tested through MES test and PTZ induced convulsion test and found that complex 2 may be used as an anticonvulsant compound in the future by further biochemical or neurotransmitter estimations to control the onset of generalized tonic-clonic seizures. The antianxiety activity has also been performed via Elevated plus maze and Open field test and observed that all synthesized compounds are non-significant for anti-anxiety effect.

Design anticancer potential of Zn(II)isoleucinedithiocarbamate complex on MCF-7 cell lines: synthesis, characterization, molecular docking, molecular dynamic, ADMET, and in-vitro studies.

Cisplatin is a cancer medication widely used today, but it still poses some problems due to its toxic properties in the body. To overcome this issue, a new complex has been developed as a potential anticancer drug prospect by minimizing its toxic consequences. A novel Zn(II)IleDTC complex containing isoleucine dithiocarbamate ligands has been produced and analyzed using a range of analytical and spectroscopic methods. The Zn(II) IleDTC complex were characterized using various methods, including UV-Vis spectroscopy, FT-IR, determination of melting point, conductivity, and HOMO-LUMO analysis. Furthermore, computational NMR spectrum analysis was conducted in this study. Molecular docking studies was conducted to evaluate the potential of Zn(II) isoleucine dithiocarbamate as an HIF1 inhibitor. The results showed that the Zn complex exhibited a good docking score of -6.6 and formed hydrogen bonds with ARG 17, VAL264, and GLU15, alkyl bonds with TRP27 and LEU32, and Pi-Alkyl bonds with PRO41 and ARG44. This suggests that the Zn(II) isoleucine dithiocarbamate complex could be a promising candidate for cancer treatment with potential HIF1 inhibition properties. To assess the dynamic stability and efficacy of protein-ligand interactions over time, molecular dynamics simulations was conducted for both individual proteins and protein complexes. The cytotoxicity evaluation of Zn(II) isoleucine dithiocarbamate against MCF-7 cells obtained an IC50 value of 362.70µg/mL indicating moderate cytotoxicity and morphological changes of cancer cells causing cancer cells to undergo apoptosis. The Zn(II) isoleucine dithiocarbamate complex may have promising potential as an anticancer compound due to its significant inhibitory effect on the breast cancer cell line (MCF7). According to the ADMET study, the complex exhibits drug-like characteristics with low toxicity, further supporting its potential as a viable drug candidate.