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• Cu(II) and Fe(II) complexes of isatin hydrazone derivative are synthesized and characterized. • Cu-catalyst exhibits little more catalytic potential over that of Fe-catalyst in benzyl alcohol oxidation. • The antimicrobial and anticancer potential of both complexes are examined against some bacterial, fungal and human cancer cells. • Their binding ability to ctDNA is examined via UV–Visible spectroscopy and hydrodynamic measurements. Divalent para-magnetic copper(II) and iron(II) chelates of Schiff base isatin hydrazone derivative are synthesized and characterized, as CuLONOCl and Fe(LONO) 2 , respectively. With different stoichiometric ratios (molar ratios) of 1: 1 and 1: 2 of Cu2+ or Fe2+ ion to the ligand (HLONO), both chelates are prepared with distorted square planar and octahedral structures, respectively. The catalytic action of both CuLONOCl and Fe(LONO) 2 is examined in the homogeneous oxidation benzyl alcohol using H 2 O 2 to benzaldehyde (the selective product). All studied compounds involved in the antimicrobial and anticancer studies and also against the ct DNA. Catalytically, their optimization is progressed within the influence of temperature, time and solvent. CuLONOCl manifests an optimized catalytic atmosphere for the yield percentage of benzaldehyde (92%) at 70°C after 4 h, whereas, Fe(LONO) 2 displays less catalytic action with less yield (88%) after 3 h at 90°C. The variation in their structure and central metal ion assign to understand the difference in their catalytic potentials. The proposed mechanism for the oxygenation process based on electron-oxygen transfer steps. In the biological studies, CuLONOCl displays more action against some common microbes (bacteria and fungi) and cancers growth compared to that of Fe(LONO) 2. The role of M2+ ion in its complex and its geometries illustrate their utility in such biological studies within Tweedy's chelation theory. Their interaction with ct DNA (calf thymus DNA) is aimed to represent the impact of Cu2+ and Fe2+ ions in the complexing agents with the influence of their structures through the changes and shifts of spectroscopic the viscosity investigations. Their interaction with ct DNA is illustrated spectroscopically according to the derived values of the binding constants, K b , and the negative Gibbs' free energy, Δ G b ≠. [Display omitted] [ABSTRACT FROM AUTHOR]

• The nanostructure thin films [Az]TF and [Az/Pd]MNC were fabricated using the spin coating technique. • Characterization and optical properties of the fabricated [Az]TF and [Az/Pd]MNC nanostructured thin film. • Average crystallite sizes are 64.30 nm and 97.65 nm for [Az]TF and [Az/Pd]MNC respectively. • The average crystallite size (D a v), and energy gaps (E I n d i r O p t. and E D i r O p t. ) determined of [Az]TF and [Az/Pd]MNC. • Geometry study of [Az] and [Az/Pd]MNC as an isolated molecule using TD-DFT/DMOl3 and TD-DFT/CASTEP methods. • the optical conductivity ration σ 2 (h ν) / σ 1 (h ν) is 3.03 × 107 at a photon energy of 2.98 eV. Azithromycin (Az) is a novel macrolide antibiotic with better activity against intracellular gramme negative bacteria and has been routinely prescribed for the treatment of respiratory tract infections in addition to its efficacy and safety. Azithromycin behaves as a bidentate ligand for complexation reactions that have an (O, N) atom donor. The goal of this research was to develop an azithromycin-palladium mono nanocomposite [Az/Pd]MNC with suitable physicochemical properties. [Az] loaded Pd (II) nanoparticles (NPs) were produced using a nano-precipitation process in three different drug-to-Pd (II) ratios. The drug to metal ratio affects physicochemical parameters, according to the findings. Nanoscale size particles ranging from 53.86, 94.09 to 76.09, 106.38 nm were attained for [Az]TF and [Az/Pd]MNC respectively, according to the results of XRD examination. Physicochemical properties were affected by drug to metal ratio. At a molecular level, FT-IR spectroscopy revealed observable interactions between the medication and [Pd]NPs. The TEM electron microscopy morphology investigations showed that the formed [Az/Pd]MNC nanoparticles are of sphere shapes microporous as well as needle shapes with an average diameter of about 84.3 nm. For the crystal models and isolated molecules, the materials Studio 7.0 program on TDDFT/DMol3 was used to optimize the molecular structure and perform frequency calculations which, the potential of electrostatic molecular (MEP) in three dimensions for the [Az/Pd]MNC showed that the potential range of Az and the Az-Pd complex is -7.609 × 10−2 V ≥ potential ≥ 7.609 × 10−2 V and -8.201 × 10−2 V ≥ potential ≥ 8.201 × 10−2 V, respectively. The number and character of molecular orbitals can be determined using electron density (ED) as a function of energy. The DFT-Gaussian09W-vibration values are quite similar to the experimental data either in the structure or in the optical properties. In conclusion, the mono nanocomposite of azithromycin palladium preparations showed appropriate physicochemical and optical properties and their new results are subsequently discussed in detail, as well as it is promising for use in solar cell applications. [Display omitted] [ABSTRACT FROM AUTHOR]

• A new set of hydronaphthalene-sulfonamides were synthesized in a facile approach. • Some of the synthesized agents reveal potent antimicrobial properties. • The promising candidates showed high level of safety towards the human normal cells. • 2D-QSAR model described the antimicrobial properties observed. In the present work, authors successfully prepared potent antimicrobial agents of new tetrahydronaphthalene-sulfonamide derivatives, derived from new easily synthetic route of 3-methoxy-8-oxo-5,6,7,8-tetrahydronaphthalene-2-sulfonyl chloride 2. Preparation method of this compound has not been published yet, however it is available commercially expensively, which motivated us to innovate new efficient and facile method for its preparation. All the synthesized compounds were tested for in vitro antimicrobial inhibitory activities against a panel of Gram-positive, Gram-negative bacterial pathological strains and Candida Albicans. Compound 2 showed poor activity towards all of the tested pathogenic strains, but it is easily modified and converted from biologically inactive compound to highly active sulfonamide products 5a-f , or moderately active compounds 3a-k. Cytotoxic evaluation of the promising candidates 5d and 5e showed marked safety profile towards the human normal cells. QSAR study for the new compounds was carried out and was compatible with the antimicrobial results. [Display omitted] [ABSTRACT FROM AUTHOR]

• VO2+, ZrO2+ and Zn2+-complexes were synthesized from the asymmetrical tetradentate imine ligand. • The catalytic differentiation between VO2+-complex and the new ZrO2+- and Zn2+-complexes was studied in the 1,2-cyclohexene (ep)oxidation. • Various parameters were investigated (temperature, time, solvent, oxidant type and catalyst amount), with theoretical evaluation of the mechanism. • Some cyclic and acyclic alkenes were studied in (ep)oxidation reactions. • The catalytic reactivity VO-, ZrO- and Zn-complexes was tested in the 2-aminothiophene oxidation by H 2 O 2 with detection of the most chemoselectives. Three mononuclear di-valent VO2+, ZrO2+ and Zn2+-complexes (VOL, ZrOL and ZnL, respectively) were prepared from asymmetrical di-basic tetradentate di-imine ligand (6,6′-((1 E ,1′ E)-((4-chloro-1,2-phenylene)bis(azaneylylidene))bis(methaneylylidene))bis(2-ethoxy phenol, H 2 L). To confirm the M-complexes compositions, various spectral tools (FT-IR, EI/M and UV-Vis. spectra), molar conductance, thermal, elemental analysis and pXRD analyses were accomplished. Distorted octahedral geometry was confirmed for ZnL and square pyramidal geometry was elucidated for VOL and ZrOL. Their catalytic efficiency was investigated in the epoxidation of 1,2-cyclohexene by H 2 O 2. They exhibited moderate to excellent catalytic control. The effect of temperature, time, solvent, type of oxidant and amount of catalysts were studied in order to determine the optimal catalytic atmosphere. The catalysts screening for epoxidation of alternative cyclic and acyclic olefins at optimization was reported. The variation of central metal ions from high to low valents (Zr4+, V4+and Zn2+ ions) and their capability for oxidation control their catalytic potential are the most effective aspects in the epoxidation reaction. The catalytic oxidation of 2-aminothiophene within VOL, ZrOL and ZnL, as a first trial, by H 2 O 2 was examined. Also, QSAR parameters and DFT studies were performed to predict the catalytic properties of VOL, ZrOL and ZnL, to assert on chosen application. Effective surface properties of VO(II) complex were promoted for progressing its catalytic activity, which already happened. The catalytic mechanism was supported by the sequenced stability difference between proposed intermediates based on the difference in their recorded formation energy from the DFT study. [Display omitted] [ABSTRACT FROM AUTHOR]

The electronic structure of 6-phenyl-2-thioxo-1,2-dihydropyridine-3-carbonitrile (2-mercapto-6-phenylpyridine-3-carbonitrile) and its some derivatives have been studied both theoretically and experimentally. The choice of these compounds was motivated by their biological importance and relevance. The corresponding proposed structures of all studied derivatives in this work were confirmed by FT-IR spectrophotometer, 1HNMR spectra and XRD patterns. The Density Functional Theory (DFT) has been used to investigate the effect of substituents with different strengths of all studied compounds on the geometry structures, natural bond orbital (NBO) properties, electrostatic potential (ESP) and the global properties such as (the chemical hardness (η), global softness (S), and electronegativity (χ) by analysis of the charge distribution and extent of charge transfer in the molecule in the gas phase. Non-linear optical properties (NLO) such as (static dipole moment (μ), polarizability (α), anisotropy polarizability (Δα), first order hyperpolarizability (β) and mean second order hyperpolarizability (γ)) also, were computed by DFT in the gas and solvent (benzene and ethanol) phases. The effect of the different substitutions and solvent polarity on the NLO properties were also investigated to show their ability to be used as NLO compounds. We find that all studied compounds exhibited higher NLO properties compared to urea (reference materials) in the gas phase and showed higher NLO properties in ethanol than in the benzene phase. The effect of solvent polarity on the electronic absorption spectra of the studied molecules was measured experimentally and calculated theoretically at the Time-Dependent Density Functional Theory (TD-DFT) level of theory. The interactions of different solvents (ethanol and benzene) with studied compounds were also studied by molecular dynamics (MD) simulations. The radial distribution functions (RDFs) and coordination numbers (CNs) of all studied compounds in the different solvent are computed. The diffusion coefficient (D) also was calculated to investigate the influence of substitutions on the mobility of the studied compounds in the surrounding solvent. Image 1 • RDFs, CNs exhibits stronger interactions with ethanol and benzene especially, compounds 3b and 3c. • Lowest values of D of Methoxy compound indicated stronger interaction with solvent. • Methoxy compound has highest polarity and reactivity. • All studied compounds could be used as good candidates for non-linear optics applications. [ABSTRACT FROM AUTHOR]

• A variety of tri-substituted pyrazole derivatives 3 - 15 were synthesized and evaluated for their anti-inflammatory, analgesic, antipyretic and ulcerogenic properties. • Some of the tested conjugates showed promising biological observations comparable to standard reference celecoxib, in addition, to their safety margin for gastric mucosa when evaluated for their ulcer-producing activity. • The most potent derivatives 3a, 3b, 6, 8 and 11 were assayed for their COX-2, TNF-α, PGE2 and IL1β levels in rat paws using the carrageenan inflammation model with the ELISA kit. • Compound 8 possesses the best promising anti-inflammatory observations, antipyretic effect and long-lasting analgesic activity without ulcerogenic potential in addition to showing mutual inhibitory effects on all tested enzymes. • A molecular docking study was introduced to recognize the binding interactions of the most potent candidates into active sites of COX-2 and TNF-α. • Compound 8 has the best binding interaction scores with both targeted enzymes that supported its obtained bio-observations and proves that it has the potential to be developed into an anti-inflammatory drug. Starting from the precursors 3-(4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde (1) and 3-(4-bromophenyl)-1-ethyl-1 H -pyrazole-4-carbaldehyde (2), a variety of trisubstituted pyrazole derivatives 3 - 15 were synthesized and evaluated for their anti-inflammatory, analgesic, antipyretic and ulcerogenic properties. Derivatives 3a, 3b, 6, 8 and 11 showed promising anti-inflammatory observations with potencies of 99.5, 100.3, 92.4, 77.1 and 103.1, respectively, compared with celecoxib the used standard reference, they also exhibited a promising onset action of analgesic with efficiency superior to the used reference drug, in addition to their antipyretic effect and safety margin for gastric mucosa compared with the reference drugs. Based on the obtained observations, derivatives 3a, 3b, 6, 8 and 11 were assayed for their COX-2, TNF- α , PGE2 and IL1 β levels in rat paws using the carrageenan inflammation model with the ELISA kit. Compound 8 has the best promising anti-inflammatory observations, antipyretic effect and long-lasting analgesic activity without ulcerogenic potential in addition to showing mutual inhibitory effects on all tested enzymes. Furthermore, a molecular docking study was introduced to recognize the binding interactions of the most potent candidates 3a, 3b, 6, 8 and 11 into the active sites of COX-2 and TNF- α. Compound 8 has the best binding interaction scores with both targeted enzymes that supported its obtained bio-observations and prove that it has the potential to be developed into an anti-inflammatory drug. [Display omitted] [ABSTRACT FROM AUTHOR]

• Isolation and characterization of eight bioactive compounds from brown alga sargassum platycarpum for the first time. • Evaluation of the in vitro anticancer activity against HepG-2 cell line. • Computations of MEP, EHOMO, ELUMO and global properties by DFT methods. • Molecular docking study. • Bioactivity Score, drug-likeness and ADMET studies. Image, graphical abstract Recently, macroalgae or seaweeds serve as a treasure of potential drugs for cancer therapy. The present study investigated the cytotoxic activity of eight compounds isolated from the brown alga Sargassum platycarpum for the first time. These isolates were identified as hexadecanoic acid (1), oleic acid (2), saringosterol (3 and 4 , 1:1 mixture of C-24epimers), β -sitosterol (5), glycoglycerolipid (6), loliolide (7) and Kjellmanianone (8) by spectroscopic techniques. Two epimers of saringosterol, (24- R)-saringosterol (3) and (24- S)-saringosterol (4), were subsequently separated by HPLC. (24- S)-saringosterol (4) and (24- R)-saringosterol (3) exhibited potent cytotoxicity against HepG-2 cells with IC 50 of 0.10±0.00 and 0.11±0.00 µM, respectively with compared to standard 5-Fluorouracil (IC 50 of 0.63±0.28 µM) and other isolates. MEP, E HOMO , E LUMO and global properties of all isolated compounds are computed by DFT methods. Molecular docking study showed that most of the isolated compounds especially compounds 3 and 4 interact strongly with 4PYP with the highest binding energies maintained that the high cytotoxic activity of these compounds against HepG-2 cells in the experimental part. Bioactivity Score, Drug-Likeness and ADMET studies supported the potential biological activities of most isolated compounds especially compounds 3 and 4 and also created attention for developing them to act as good candidates. [ABSTRACT FROM AUTHOR]