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All total 23 Articles be foundNovel imidazole derivatives as antifungal agents: Synthesis, biological evaluation, ADME prediction and molecular docking studies
Alt?nda?, Firuze Diyar,Sa?l?k, Begüm Nurpelin,Acar ?evik, Ulviye,I??kda?, ?lhan,?zkay, Yusuf,Karaca Gen?er, Hülya
, p. 887 - 894 (2019)
A series of 2-(substituteddithiocarbamoyl)-N-[4-((1H-imidazol-1-yl)methyl)phenyl]acetamide derivatives was designed and synthesized to combat the increasing incidence of drug-resistant fungal infections. All synthesized compounds were characterized by IR, 1H-NMR, 13C-NMR, and HRMS spectra and elemental analyses. Antifungal activity tests were performed against four different fungal strains. Molecular docking studies were performed to investigate the mode of action towards the fungal lanosterol 14α-demethylase, a cytochrome P450-dependent enzyme. ADME studies were carried out and a connection between activities and physicochemical properties of the target compounds was determined. Most of the final compounds exhibited significant activity against Candida albicans and Candida krusei with MIC50 value 12.5 μg/mL. The results of in vitro anti-Candida activity, a docking study and ADME prediction revealed that the newly synthesized compounds have potential anti-Candida activity and evidenced the most active derivative, 5b (2-Pyrrolidinthiocarbonylthio-N-[4-((1H-imidazol-1-yl)methyl)phenyl]acetamide), which can be further optimized as a lead compound.
Molecular structure, natural bond analysis, vibrational and electronic spectra, surface enhanced Raman scattering and Mulliken atomic charges of the normal modes of [Mn(DDTC)2] complex
Téllez S., Claudio A.,Costa, Anilton C.,Mondragón,Ferreira, Glaucio B.,Versiane,Rangel,Lima, G. Müller,Martin
, p. 95 - 107 (2016)
Theoretical and experimental bands have been assigned for the Fourier Transform Infrared and Raman spectra of the bis(diethyldithiocarbamate)Mn(II) complex, [Mn(DDTC)2]. The calculations have been based on the DFT/B3LYP method, second derivative spectra and band deconvolution analysis. The UV–vis experimental spectra were measured in acetonitrile solution, and the calculated electronic spectrum was obtained using the TD/B3LYP method with 6-311G(d, p) basis set for all atoms. Charge transfer bands and those d-d spin forbidden were assigned in the UV–vis spectrum. The natural bond orbital analysis was carried out using the DFT/B3LYP method and the Mn(II) hybridization leading to the planar geometry of the framework was discussed. Surface enhanced Raman scattering (SERS) was also performed. Mulliken charges of the normal modes were obtained and related to the SERS enhanced bands.
Solid-phase synthesis, crystal structure, and quantum chemical calculation of a molybdenum(II) complex with bis(diethyldithiocarbamate)
He, Guang-Yu,Bei, Feng-Li,Chen, Hai-Qun,Sun, Xiao-Qiang
, p. 481 - 486 (2006)
The complex Mo(Et2dtc)2 [Et2dtc: bis(diethyldithiocarbamate)] was synthesized by solid-phase reaction at room temperature and characterized by elemental analysis, powder XRD, IR, 1H NMR and TG/DTA. Its crystal structure was determined by X-ray single crystal diffraction. The crystals are monoclinic with space group P2 1/c, a=0.61800(12)nm; b=1.1540(2)nm; c=1.1610(2)nm; β=95.78(3)°; V=0.8238(3)nm3; D c=1.582g/cm 3; Z=2 F(000)=400; μ=1.285mm-1; R=0.0703; wR=0.2330; GOF=1.060. The coordination geometry of Mo atom, by four S anions from Et 2dtc ligand, is that of a slightly distorted planar square. Furthermore, the optimized geometry, charge distribution, and thermodynamic functions were calculated by quantum chemical method.
A 2H-MoS2/carbon cloth composite for high-performance all-solid-state supercapacitors derived from a molybdenum dithiocarbamate complex
Yan, Zhishuo,Zhao, Jixing,Gao, Qingsheng,Lei, Hao
, p. 11954 - 11964 (2021)
A molecular complex Mo2O2(μ-S)2(Et2dtc)2(dtc = dithiocarbamate) is prepared and loaded onto carbon cloth (CC) through facile solvothermal treatment, followed by subsequent single-source pyrolysis. This results in a highly porous 2H-MoS2/CC composite with a sponge-like stacked lamellar morphology. Due to its high porosity and unique nano/microstructure, the MoS2/CC composite exhibits a specific capacitance of 550.0 F g?1at 1 A g?1, outperforming some 1T-MoS2based electrodes. The composite is further assembled into a symmetric all-solid-state supercapacitor, which can be operated stably at a wide potential window and shows a specific capacitance of 127.5 F g?1at 1 A g?1. In addition, the device delivers a high energy density of 70.8 W h kg?1at 1 kW kg?1, which still remains 15.0 W h kg?1at 18.0 kW kg?1. 75% of the performance of the device can be retained after 8000 cycles. Such remarkable electrochemical performance is attributed to its novel nano/microstructures with a large surface area, convenient ion transport pathways, enhanced conductivity, and improved structural stability. Thus, this work demonstrates a highly promising dithiocarbamate-based single-precursor pyrolysis route towards the fabrication of metal sulfides/carbon composites for energy storage applications.
Single-crystal structure and intracellular localization of Zn(II)-thiosemicarbazone complex targeting mitochondrial apoptosis pathways
Chen, Qiu,Fan, Weiwei,Gao, Huashan,Qi, Jinxu,Wang, Fu-An,Wang, Ruiya,Xia, Xichao,Zhao, Wei,Zheng, Yunyun
supporting information, (2020/06/22)
Tracking of drugs in cancer cells is important for basic biology research and therapeutic applications. Therefore, we designed and synthesised a Zn(II)-thiosemicarbazone complex with photoluminescent property for organelle-specific imaging and anti-cancer proliferation. The Zn(AP44eT)(NO3)2 coordination ratio of metal to ligand was 1:1, which was remarkably superior to 2-((3-aminopyridin-2-yl) methylene)-N, N-diethylhydrazinecarbothioamide (AP44eT·HCl) in many aspects, such as fluorescence and anti-tumour activity. Confocal fluorescence imaging showed that the Zn(AP44eT)(NO3)2 was aggregated in mitochondria. Moreover, Zn(AP44eT)(NO3)2 was more effective than the metal-free AP44eT·HCl in shortening the G2 phase in the MCF-7 cell cycle and promoting apoptosis of cancer cells. Supposedly, the effects of these complexes might be located mainly in the mitochondria and activated caspase-3 and 9 proteins.
