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Novel selenated azomethine ligand (MSeOH) and its Zn(II), Fe(II), and Cu(II) chelates were synthesized. Their chemical structures were confirmed by molar conductivity, thermal analysis, X‐ray diffraction, IR, NMR, and MS spectroscopic techniques. The antitumor and antimicrobial properties were evaluated against various mammalian cells and pathogenic strains. Furthermore, the antioxidant activities were also assessed using DPPH and SOD bioassays. To gain a deeper understanding of the molecular structure and electronic properties of these complexes, a density functional theory (DFT) study was conducted. The parameters examined in this study provide valuable insight into the bonding, electronic properties, reactivity, and polarity of the compounds under investigation. The biological and theoretical results point to promising activities of the selenated ligand and its complexes. [ABSTRACT FROM AUTHOR]

Polymorphism is a prevalent occurrence in pharmaceutical solids and demands thorough investigation during product development. This paper delves into the crystal growth and structure of a newly synthesized polymorph (TPT)2[CoII(NCS)4], (1), where TPT is triphenyl tetrazolium. The study combines experimental and theoretical approaches to elucidate the 3D framework of the crystal structure, characterized by hydrogen-bonded interactions between (TPT)+ cations and [Co(NCS)4]2− anions. Hirshfeld surface analysis, along with associated two-dimensional fingerprints, is employed to comprehensively investigate and quantify intermolecular interactions within the structure. The enrichment ratio is calculated for non-covalent contacts, providing insight into their propensity to influence crystal packing interactions. Void analysis is conducted to predict the mechanical behavior of the compound. Utilizing Bravais-Friedel, Donnay-Harker (BFDH), and growth morphology (GM) techniques, the external morphology of (TPT)2[CoII(NCS)4] is predicted. Experimental observations align well with BFDH predictions, with slight deviations from the GM model. Quantum computational calculations of the synthesized compounds is performed in the ground state using the DFT/UB3LYP level of theory. These calculations assess the molecule's stability and chemical reactivity, including the computation of the HOMO-LUMO energy difference and other chemical descriptors. The study provides a comprehensive exploration of the newly synthesized polymorph, shedding light on its crystal structure, intermolecular interactions, mechanical behavior, and external morphology, supported by both experimental and computational analyses. [ABSTRACT FROM AUTHOR]

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

Ten transition metal dithiocarbamate (DTC)complexes of the type [M(κ2‐Et2DT)2] (1–5), and [M(κ2‐PyDT)2] (6–10) (where M = Co, Ni, Cu, Pd, and Pt; Et2DT = diethyl dithiocarbamate; PyDT = pyrrolidine dithiocarbamate) were synthesized and characterized by different methods. The dithiocarbamate acted as bidentate chelating ligands to afford a tetrahedral complexes with Co(II) ion and square planner with other transition metal ions. The dithiocarbamate complexes showed good activity against the pathogen bacteria species. The results showed the Pt‐dithiocarbamate complexes are more active against all the tested bacteria than the Pd‐dithiocarbamate complex. The dithiocarbamate complexes displayed the maximum inhibition zone against E. coli bacteria, whereas the lowest activity of the dithiocarbamate against Salmonella typhimurium bacteria. The cytotoxicity of the Pd(II) and Pt(II) complexes was screened against the MCF‐7 breast cancer cell line and the complexes showed moderate activity compared with the cis‐platin. The results indicated that the MCF7 cells treated with 500 μg\ml of ligands and Pd(II) and Pt(II) complexes after 24 hr exposure showed intercellular space and dead cells. Finally, molecular docking studies were carried out to examine the binding mode of the synthesized compounds against the proposed target; SARS COV2 RNA‐dependent RNA polymerase. [ABSTRACT FROM AUTHOR]

A tetrahedral Hg(II) diethyl dithiocarbamate (Et2Dt) complex containing triphenylphosphine (PPh3) of the composition [HgCl(κ2‐Et2Dt)2(PPh3)] (1) is prepared. Furthermore, complex (1) is used as a synthone to prepare a novel series of complexes of the following composition [Hg(Et2Dt)L(PPh3)] {L = saccharinate (2), thiosaccharinate (3), benzisothiazolinate (4), benzothiozole‐2‐thiolate (5), and benzooxazole‐2‐thiolate (6) anions}. The resulted complexes (1)–(6) are characterized by elemental analysis, molar conductivity, powder X‐ray diffraction, fourier transform Infrared, and NMR (1H and 31P) spectroscopic techniques. The Et2Dt ligand is coordinated as bidentate chelate through the sulfur atoms, whereas the L ligands are bonded as monodentate ligands to afford a tetrahedral geometry around the Hg(II) ion. Nitrogen adsorption–desorption isotherm for two of as‐prepared complexes (2) and (3) are measured first to get their Brunauer–Emmett–Teller surface area. Moreover, the mentioned two complexes are evaluated for their ability to store hydrogen gas at 77 K. However, the results of the hydrogen storage tests proved that the selected complexes are all capable of storing hydrogen, but in varying degrees, where complex (2) exhibited a storage capacity of 4.22 wt% under 88 bar. [ABSTRACT FROM AUTHOR]

New Co(II), Ni(II) and Cu(II) complexes with 2-meracapto-5-(2,4-dinitrophenyl) -1,3,4-oxadiazole (IpotH) or 2-meracapto-5-((4-(dimethylamino)benzylidene)amino)-1,3,4-thiadiazole (daptH) ligands, were prepared by treatment two moles of thione ligands with one mole of metal salts in EtOH/Acetone and H2O as a solvents, to afforded octahedral complexes of the types [MX2(ᵏ2-IpotH)2] (Where M = Co, Cu, X= Cl and M= Ni, X= NO3 ) or [MX2(ᵏ2-daptH)2] (Where M = Co, Cu, X= Cl and M= Ni, X= NO3). The thione ligands bonded through the nitrogen atom of heterocylic and sulfur atom of thiol group. The prepared ligands and its complexes were characterization by elemental analysis (CHNM), IR spectroscopy , molar conductivity, magnetic susceptibility, UV-Visible spectroscopy and 1H NMR data. [ABSTRACT FROM AUTHOR]

ABSTRACT Novel three metal complexes were synthesized starting from the selenated Schiff base 2‐(((4‐(benzylselanyl)phenyl)imino)methyl)‐5‐nitrophenol (BnSeOH) ligand. Elements, spectral data, magnetic moment, molar conductance, and thermal gravimetric investigations were used to confirm their structures, as well as X‐ray diffraction, IR, NMR, and MS spectroscopic techniques. Octahedral geometry was proposed for the Fe (III), Cu (II), and Zn (II) complexes. The anticancer and antimicrobial activities were assessed against various mammalian cells and pathogenic strains. Within this context, the Fe (III) complex and BnSeOH ligand were the most cytotoxic, and their toxicity was more pronounced in the case of HepG2 cells. Likewise, the Fe (III) complex and BnSeOH ligand showed good antimicrobial activity against Candida Albicans, Bacillus subtilis, and Pseudomonas aeruginosa pathogens. Furthermore, the antioxidant properties were also estimated using DPPH and SOD bioassays. Computational analysis revealed the ligand exhibits lower reactivity relative to its metal complexes based on the ΔE gap and η values representing energy gap and hardness. The parameters examined in this study provide valuable insight into the bonding, electronic properties, reactivity, and polarity of the compounds under investigation. The pharmacological and computational findings point to promising activities of complexes. [ABSTRACT FROM AUTHOR]

New Schiff bases {N'-(phenyl(pyridin-2-yl)methylene) isonicotinohydrazide (L 1 H), N 1 -(naphthalen-1-yl)- N 2 -(phenyl(pyridin-2-yl) methylidene) ethane-1,2-diamine (L 2 H), N-(6-chlorobenzo[d]thiazol-2-yl)-1-phenyl-1-(pyridin-2-yl) methanimine (L 3 H)}were synthesized by reaction of 2-benzoylpyridine with different amines (2-amino-6-chlorobenzothiazole, isonicotinohydrazide and N 1 -(naphthalen-1-yl)ethane-1,2-diamine) and characterized by 1 H-NMR, 13 C-NMR, IR mass spectroscopy and elemental analysis. The compounds were assayed by the disc diffusion method for anti-bacterial against five pathogenic bacteria species ( Staphylococcus aureus, Micrococcus luteus, Staphylococcus pyogenes, Bacillus subtilis, and E. coli ). All prepared Schiff bases showed good activity compared to positive control (streptomycin), Moreover the L 3 H than the other compounds and streptomycin. In additional molecular docking studies with 3-chymotrypsin-like protease (3CLpro), the essential enzyme for SARS-CoV-2 proliferation. The rest of compounds have shown promising results as 3CLpro inhibitors interacting with the active sites of the enzymes. Finally, DFT 's estimated electrostatic molecular potential results were used to illustrate the molecular docking findings. The DFT calculations showed that S. aureus, and M. luteus than the other compounds and streptomycin. In additional molecular docking studies with 3-chymotrypsin-like protease (3CLpro), the essential enzyme for SARS-CoV-2 proliferation. The rest of compounds have shown promising results as 3CLpro inhibitors interacting with the active sites of the enzymes. Finally, DFT 's estimated electrostatic molecular potential results were used to illustrate the molecular docking findings. The DFT calculations showed that L 3 H has the highest dipole moment and electrophilicity index. Interestingly, L 2 H of the largest energy gap ∆E = 2.49 eV, there are several hydrophilic interactions that could facilitate the binding with the receptors. All of these parameters could be shared to significantly affect the protein sites of binding affinity with different extent., Competing Interests: The authors declare no conflict of interest., (© 2020 Elsevier B.V. All rights reserved.)