Synthesis, structural, spectroscopic and electric/dielectric studies of a nanocrystalline Ni(ii) complex based on [(1,3-diphenyl-1H-pyrazol-4-yl)methylene]thiocarbonohydrazide.

A Ni2+ nanocomplex based on a heterocyclic ligand containing a pyrazole moiety was developed in this work, and its electric conductivity and dielectric characteristics were studied. The Ni2+ nanocomplex with the general formula [Ni(PyT)2(H2O)2]Cl2·½H2O, where PyT = [(1,3-diphenyl-1H-pyrazol-4-yl)methylene]thiocarbonohydrazide, was characterized using various techniques, including elemental and thermal analyses, as well as conductivity, magnetism, TEM, and spectroscopic (FT-IR, UV-Vis and XRD) studies. The results showed that PyT was bonded to the Ni(ii) centers via a neutral bidentate ligand, resulting in an octahedral-shaped, thermally stable mononuclear complex. The frequency response of the dielectric properties and ac conductivity was studied in the range from 200 Hz to 6 kHz. Both dielectric constant and dielectric loss decreased with increasing frequency. In addition, the effect of temperature was investigated in the range of 294.1-363.4 K. The ac conductivity increased with increasing temperature in the range of 294.1-333.5 K. The ac conduction is described as correlated barrier hopping between non-intimate valence alternation pairs. Furthermore, the PyT and Ni(PyT) nanocomplex structures were optimized using theoretical calculations and DFT computations.

A DFT investigation on structural, electronic, magnetic, optical, elastic and hydrogen storage properties of Ru-based hydride-perovskites XRuH3 (X = Cr, V, Ni).

The present investigation delves into various physical properties exhibited by CrRuH3, VRuH3 and NiRuH3. Notably adopting a stable cubic configuration, both compounds manifest a distinct metallic demeanor characterized by an absolute absence of band gap. In-depth analysis through Total Density of States (TDOS) and Partial Density of States (PDOS) justify this metallic conduct by distinctly showcasing peak conductivity at the Fermi level. The materials' magnetic behavior reveals an antiferromagnetic disposition for CrRuH3 and NiRuH3, while their intrinsic attributes emerge as anisotropic and rigid. Applying Poisson's ratio (ν) and the B/G ratio, all investigated compounds show ductility, but the CrRuH3 is superior among them. The heightened values of Young's modulus, Bulk modulus, and mean shear modulus observed in CrRuH3 underscore its enhanced rigidity as compared to VRuH3 and NiRuH3. Within the optical realm, CrRuH3 displays notable optical conductivity and absorption, particularly within the lower energy spectrum. Remarkably, at 0 eV, CrRuH3 showcases elevated reflectivity and refractive index as compared to the other investigated materials. On the hydrogen storage front, XRuH3 (X = Cr, V, Ni) exhibit promising potential, yet CrRuH3 emerges as the more favorable candidate for hydrogen storage applications.

Design, synthesis, X-ray crystal structures, anticancer, DNA binding, and molecular modelling studies of pyrazole-pyrazoline hybrid derivatives.

We have designed and synthesized three pyrazole analogs (4, 5a, 5b), pyrazole-based chalcones (6a-6d) and (8a-8h), and N-formyl/acetyl 1,3,5-trisubstituted pyrazoline analogs (7a-7d), (9a-9d). FT-IR, 1H, 13C NMR, and mass spectrometry techniques were used to describe the structures of all the synthesized analogs. The single crystal X-ray method was used to identify the molecular structure of derivatives 4 and 5a. All synthesized analogs were screened by MTT assay on two cancer cell lines, the human lung cancer cell line (A549) and cervical cancer cell line (HeLa). Among all compounds, analog 9d demonstrates significant anticancer activity against HeLa (IC50 = 23.6 µM) and A549 (IC50 = 37.59 µM). The non-interactive interaction of active compound (9d) with Calf thymus DNA (Ct-DNA) has been investigated through various methods, such as UV-vis absorption, emission, cyclic voltammetry and circular dichroism. The DPPH (2,2-diphenyl-1-picrylhydrazyl) free radical has been used to measure the antioxidant capacity of the pyrazoline derivative (9d). The outcomes showed that active analog has significant antioxidant activity. In addition, MD simulation of the EGFR tyrosine kinase protein-ligand complex was performed at a time scale of 100 ns. The MMGBSA data of ligand-protein complex are showed stable interactions up to 100 ns.

Functionalized Morpholine-thiazole Scaffold: Synthetic Strategies and Applications.

The thiazole derivatives as important members of heterocyclic compounds have attracted much synthetic interest due to their different biological properties. In recent years, studies on the synthesis of morpholine compounds have increased because of the properties of this core. In particular, the hybrid structures in which the thiazole ring is linked to morpholine nuclei in one molecular frame have gained popularity. The presented review is an attempt to summarize a huge volume of data on morpholinothiazoles being a widely studied class of these molecules used in modern organic and medicinal chemistry. The manuscript covers the approaches to the synthesis of the morpholinothiazoles derivatives. The synthetic strategies of the target compounds depend on one-pot or multistage reactions or the transformation of other related heterocycles. Additionally, we covered the biological activities and other applications of certain morpholinothiazoles. The information on these compounds made special consideration of medicinal chemists to yield a combinatorial library and carry out thorough efforts in the search of morpholinothiazoles.

Recyclization of morpholinochromonylidene-thiazolidinone using nucleophiles: facile synthesis, cytotoxic evaluation, apoptosis, cell cycle and molecular docking studies of a novel series of azole, azine, azepine and pyran derivatives.

A convenient synthetic approach for construction of a novel series of substituted azoles, azines, azepines and pyrans clubbed with a morpholinothiazolidinone hybrid was achieved. The methodology depended on ring-opening and ring-closure (RORC) of chromone ring in 2-(morpholinoimino)-5-[(4-oxo-4H-chromen-3-yl)methylene]-3-phenylthiazolidin-4-one (3) through its reaction with a series of nitrogen and carbon nucleophiles under mild reaction conditions. The cytotoxic effects of all products were evaluated against three cancerous cell lines (MCF-7, HepG-2 and SKOV-3) by the standard SRB method. Fortunately, the products 7, 11, 12, 15, 19, 22, 26 and 28 were found to be the most active against all cancer cell lines, comparable to doxorubicin. Apoptosis was determined using flow cytometry along with cell cycle analysis and supported by molecular docking. The products 7, 11, 12, 15, 19, 22, 26 and 28 induced a significant early-and late-apoptotic effect against all tumor cells. In addition, these products preferred to arrest all cancer cells in the G1 and G2 phases. Finally, molecular docking was attempted to investigate the binding mode of products 12 and 22 with p53-MDM2 protein receptor.

Transition metal oxide-based membranes for oxygen separation.

Tonnage oxygen production is still mostly based on the traditional technology of cryogenic distillation, a century-old, capital- and energy-intensive method. It is critical to create a novel low-cost, energy-efficient approach that can meet the growing demand for oxygen in industry from the clean environmental or energy standpoint. Ruddlesden-Popper (RP) perovskite like oxides -based ionic transport membranes for the oxygen transport have recently been developed as a possible replacement for the traditional cryogenic approach. In this work, we detailly reviewed the progress of RP perovskite oxides based membranes for oxygen transport from separation mechanism, material types, synthesis methods to the final separation performance. This work advances the development of RP perovskite membranes for oxygen transport.

Enrofloxacin and Sulfamethoxazole Sorption on Carbonized Leonardite: Kinetics, Isotherms, Influential Effects, and Antibacterial Activity toward S. aureus ATCC 25923.

Excessive antibiotic use in veterinary applications has resulted in water contamination and potentially poses a serious threat to aquatic environments and human health. The objective of the current study was to quantify carbonized leonardite (cLND) adsorption capabilities to remove sulfamethoxazole (SMX)- and enrofloxacin (ENR)-contaminated water and to determine the microbial activity of ENR residuals on cLND following adsorption. The cLND samples prepared at 450 °C and 850 °C (cLND450 and cLND550, respectively) were evaluated for structural and physical characteristics and adsorption capabilities based on adsorption kinetics and isotherm studies. The low pyrolysis temperature of cLND resulted in a heterogeneous surface that was abundant in both hydrophobic and hydrophilic functional groups. SMX and ENR adsorption were best described using a pseudo-second-order rate expression. The SMX and ENR adsorption equilibrium data on cLND450 and cLND550 revealed their better compliance with a Langmuir isotherm than with four other models based on 2.3-fold higher values of qmENR than qmSMX. Under the presence of the environmental interference, the electrostatic interaction was the main contributing factor to the adsorption capability. Microbial activity experiments based on the growth of Staphylococcus aureus ATCC 25923 revealed that cLND could successfully adsorb and subsequently retain the adsorbed antibiotic on the cLND surface. This study demonstrated the potential of cLND550 as a suitable low-cost adsorbent for the highly efficient removal of antibiotics from water.

Bis-pharmacophore of cinnamaldehyde-clubbed thiosemicarbazones as potent carbonic anhydrase-II inhibitors.

Here, we report the synthesis, carbonic anhydrase-II (CA-II) inhibition and structure-activity relationship studies of cinnamaldehyde-clubbed thiosemicarbazones derivatives. The derivatives showed potent activities in the range of 10.3 ± 0.62-46.6 ± 0.62 µM. Among all the synthesized derivatives, compound 3n (IC50 = 10.3 ± 0.62 µM), 3g (IC50 = 12.1 ± 1.01 µM), and 3h (IC50 = 13.4 ± 0.52 µM) showed higher inhibitory activity as compared to the standard inhibitor, acetazolamide. Furthermore, molecular docking of all the active compounds was carried out to predict their behavior of molecular binding. The docking results indicate that the most active hit (3n) specifically mediate ionic interaction with the Zn ion in the active site of CA-II. Furthermore, the The199 and Thr200 support the binding of thiosemicarbazide moiety of 3n, while Gln 92 supports the interactions of all the compounds by hydrogen bonding. In addition to Gln92, few other residues including Asn62, Asn67, The199, and Thr200 play important role in the stabilization of these molecules in the active site by specifically providing H-bonds to the thiosemicarbazide moiety of compounds. The docking score of active hits are found in range of - 6.75 to - 4.42 kcal/mol, which indicates that the computational prediction correlates well with the in vitro results.

Development of novel indolin-2-one derivative incorporating thiazole moiety as DHFR and quorum sensing inhibitors: Synthesis, antimicrobial, and antibiofilm activities with molecular modelling study.

Nowadays, it's imperative to develop novel antimicrobial agents active against both drug-sensitive and drug-resistant bacterial infections with favorable profiles as high efficacy, low toxicity, and short therapy duration. Accordingly, a series of new thiazolo-indolin-2-one derivatives were synthesized based on acid and base catalyzed condensation or reaction of thiosemicarbazone 8 with different electrophilic reagents. The structure of the new compounds was confirmed based on elemental analysis and spectral data. Based on the MIC results, the most active thiazolo-indoline derivatives 2, 4, 7a, and 12 exhibited promising antibacterial activity against gram-positive and gram-negative bacteria with weak to moderate antifungal activities. Surprisingly, the N-(thiazol-2-yl)benzenesulfonamide derivative 4 was found to be most active on antibiofilm activity against both S. aureus (ATCC 29213) with BIC50 (1.95 ± 0.01 µg/mL), while 5-(2-oxoindolin-3-ylidene)-thiazol-4(5H)-one derivative 7a exhibited the strongest antibiofilm activity against P. aeruginosa pathogens with BIC50 (3.9 ± 0.16 µg/mL). Further, the thiazole derivatives 2, 4 and 12 exhibited a significant inhibition activity against the fsr system in a dose-dependent manner without affecting bacterial growth. The target derivatives behaved synergistic and additively effect against MDR p. aeruginosa, and thiazole derivative 12 exhibited a high synergistic effect with most tested antibiotics except Cefepime with FIC value ranging between 0.249 and 1.0, reducing their MICs. Interestingly, the 3-(2-(4-thiazol-2-yl)hydrazono)indolin-2-one derivative 12 displayed the highest selectivity to DHFR inhibitory with IC50 value 40.71 ± 1.86 nM superior to those of the reference Methotrexate. Finally, in silico molecular modeling simulation, some physicochemical properties and toxicity predictions were performed for the most active derivatives.

Co(ii), Ni(ii), Cu(ii) and Cd(ii)-thiocarbonohydrazone complexes: spectroscopic, DFT, thermal, and electrical conductivity studies.

New and stable coordinated compounds have been isolated in a good yield. The chelates have been prepared by mixing Co(ii), Ni(ii), Cu(ii), and Cd(ii) metal ions with (1E)-1-((6-methyl-4-oxo-4H-chromen-3-yl)methylene)thiocarbonohydrazide (MCMT) in 2 : 1 stoichiometry (MCMT : M2+). Various techniques, including elemental microanalyses, molar conductance, thermal studies, FT-IR, 1H-NMR, UV-Vis, and XRD spectral analyses, magnetic moment measurements, and electrical conductivity, were applied for the structural and spectroscopic elucidation of the coordinating compounds. Further, computational studies using the DFT-B3LYP method were reported for MCMT and its metal complexes. MCMT behaves as a neutral NS bidentate moiety that forms octahedral complexes with general formula [M(MCMT)2Cl(OH2)]Cl·XH2O (M = Cu2+; (X = ½), Ni2+, Co2+; (X = 1)); [Cd(MCMT)2Cl2]·½H2O. There is good confirmation between experimental infrared spectral data and theoretical DFT-B3LYP computational outcomes where MCMT acts as a five-membered chelate bonded to the metal ion through azomethine nitrogen and thiocarbonyl sulphur donors. The thermal analysis is studied to confirm the elucidated structure of the complexes. Also, the kinetic and thermodynamic parameters of the thermal decomposition steps were evaluated. The measured optical band gap values of the prepared compounds exhibited semiconducting nature. AC conductivity and dielectric properties of the ligand and its complexes were examined, which showed that Cu(ii) complex has the highest dielectric constant referring to its high polarization and storage ability.

Microwave synthesis of novel halogenated ß-enaminonitriles linked 9-bromo-1H-benzo[f]chromene moieties: Induces cell cycle arrest and apoptosis in human cancer cells via dual inhibition of topoisomerase I and II.

A novel series of halogenated ß-enaminonitriles (4a-m), linked 9-bromo-1H-benzo[f]-hromene moieties, were synthesized via microwave irradiation and were predestined for their cytotoxic activity versus three cancer cell lines, namely: MCF-7, HCT-116, and HepG-2. Several of the tested compounds showed high growth inhibitory activities versus the tumor cell lines. Particularly, compounds 4c, 4d, 4f, 4h, 4j, 4l, and 4m demonstrated superior antitumor activities against the aforementioned cell lines. Moreover, the apoptosis process in all the tested cells was induced by compounds 4c, 4d, 4h, 4l, and 4m, as observed by the Annexin V/PI double staining flow cytometric assay. The DNA flow, cytometric analysis revealed that these compounds prompted cell cycle arrest at the G2/M phases. Furthermore, the topoisomerase catalytic activity assays indicated that these compounds inhibited both the topoisomerase I and II enzymes.