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In search of selective carbonic anhydrase (CA) IX inhibitors endowed with apoptotic inducing properties, we designed and synthesised two subsets of 4- and 3-(5-aryl-(4-phenylsulphonyl)-1H-1,2,3-triazol-1-yl)benzene-sulphonamides. All compounds were assayed for human carbonic anhydrase (hCA) isoforms I, II, IV, and IX inhibition. Isoforms hCA I and hCA IV were weakly inhibited by most of the synthesised compounds. Many four-substituted benzenesulphonamides displayed low nanomolar inhibition against isoform hCA II, unlike the three-substituted analogues. All target compounds exhibited good inhibition profile with KI values ranging from 16.4 to 66.0 nM against tumour-associated isoform hCA IX. Some selective and potent inhibitors of hCA IX were assayed for in vitro apoptotic induction in goat testicular cells. Compounds 10d and 10h showed interesting apoptotic induction potential. The present study may provide insights into a strategy for the design of novel anticancer agents based on hCA inhibitors endowed with apoptotic interference. [ABSTRACT FROM AUTHOR]

Sulfated zirconia is a very strong solid acid catalyst which can be utilized for various reactions. The present study focuses on synthesis of zirconia-based catalyst with high acidity and high surface area, particularly for isomerization reaction. Sulfated zirconia has been obtained by sulfation of zirconia prepared by hydrothermal route. The catalyst was developed by impregnating tungstophosphoric acid on sulfated zirconia by wet incipient method. The catalyst was characterized through Brunauer–Emmett–Teller (BET) surface area, temperature-programmed desorption of ammonia, temperature program reduction of hydrogen, Fourier transmission infrared spectroscopy, and thermogravimetric analysis. The results revealed that the catalyst is crystalline in nature with surface area 190–225 m2 g−1 and acidity 0.135–0.558 mmol g−1. Twenty-five percent conversion was obtained (as confirmed by gas chromatography) at 225°C using n-hexane as model hydrocarbon in fixed-bed microreactor. [ABSTRACT FROM AUTHOR]

The first example of base-metal-catalysed synthesis of amides from the coupling of primary amines with either alcohols or esters is reported. The reactions are catalysed by a new manganese pincer complex and generate hydrogen gas as the sole byproduct, thus making the overall process atom-economical and sustainable. [ABSTRACT FROM AUTHOR]

A simple, rapid and cost-effective approach is developed to synthesize fluorescent carbon dots (CDs) using the leaves of Ocimum sanctum as a carbon source for the first time. The as-synthesized CDs possess high stability in aqueous solution and exhibit strong fluorescence with quantum yield of 9.3%. We have explored the use of such CDs as a fluorescent sensor for Pb 2+ ions detection, which is based on Pb 2+ ions induced fluorescence quenching of CDs. More significantly the resultant CDs has excellent selectivity and sensitivity towards Pb 2+ ions with a limit of detection (LOD) 0.59 nM and linear detection range of 0.01–1.0 μM. The practical use of synthesized CDs for detection of Pb 2+ ions is demonstrated in triple negative breast cancer cells (MDA-MB 468 cells) and real water samples successfully. Moreover, the CDs are also possessing low cytotoxicity to exhibit excellent fluorescent probe for multicolour cellular imaging. [ABSTRACT FROM AUTHOR]

A hitherto unknown family of diiron(III)-μ-fluoro bisporphyrins has been synthesized and structurally characterized. Fluoride abstraction from SbF6− and BF4− resulted in the synthesis of the μ-fluoro complexes of ethane- and ethene-bridged diiron(III) bisporphyrins. Two such complexes were structurally characterized, which revealed a single fluoro bridge between two iron centers with a remarkably bent Fe-F-Fe unit. Although isoelectronic with the μ-hydroxo complexes, the μ-fluoro species are quite divergent in terms of the electronic structure and properties. UV/Vis spectroscopy of the μ-fluoro complex exhibits a large redshift (ca. 18 nm) of the Soret band in comparison to their μ-hydroxo analog. Combined analysis by single crystal X-ray structure determination and Mössbauer and 1H NMR spectroscopy revealed the presence of two equivalent iron(III) centers in the μ-fluoro complexes in both solid and solution phases. In contrast, the iron(III) centers of the μ-hydroxo complexes are known to be inequivalent. Variable-temperature magnetic studies show a weak antiferromagnetic interaction between the iron(III) centers of the μ-fluoro complexes with coupling constants ( J) ranging from −33 to −40 cm−1. The experimental results were further supported by DFT calculations. [ABSTRACT FROM AUTHOR]

We have developed a novel route for the synthesis of high-performance bio-polyimides (PIs) microbially-derived from photo-responsive aromatic diamine 4,4′-diaminostilbene (DAS) and its reduced counterpart 4, 4′-(ethane-1,2-diyl)dianiline (EDDA). DAS and EDDA were condensed with various commercially-available dianhydrides to obtain a series of poly(amic acid)s (PAAs) and PIs which were characterized in terms of their thermal, mechanical, and photo-functions. These bio-based PAAs showed a very high viscosity of 6.62 dL/g, and the PIs showed ultrahigh thermal resistance with T d10 values over 600 °C, which were higher than that of any bio-based plastic reported thus far. They also showed T g values above 250 °C, and tensile strength of over 132 MPa, which is higher than that of Kapton™. The PIs also showed photo-functional behavior based on stilbene-based photoreactions. [ABSTRACT FROM AUTHOR]

The coordination chemistry of the 1,2-BN-cyclohexanes 2,2-R2-1,2-B,N-C4H10 (R2=HH, MeH, Me2) with Ir and Rh metal fragments has been studied. This led to the solution (NMR spectroscopy) and solid-state (X-ray diffraction) characterization of [Ir(PCy3)2(H)2(η2η2-H2BNR2C4H8)][BArF4] (NR2=NH2, NMeH) and [Rh(iPr2PCH2CH2CH2PiPr2)(η2η2- H2BNR2C4H8)][BArF4] (NR2 =NH2, NMeH, NMe2). For NR2=NH2 subsequent metal-promoted, dehydrocoupling shows the eventual formation of the cyclic tricyclic borazine [BNC4H8]3, via amino-borane and, tentatively characterized using DFT/GIAO chemical shift calculations, cycloborazane intermediates. For NR2=NMeH the final product is the cyclic aminoborane HBNMeC4H8. The mechanism of dehydrogenation of 2,2-H,Me-1,2-B,N-C4H10 using the {Rh(iPr2PCH2CH2CH2PiPr2)}+ catalyst has been probed. Catalytic experiments indicate the rapid formation of a dimeric species, [Rh2(iPr2PCH2CH2CH2PiPr2)2H5][BArF4]. Using the initial rate method starting from this dimer, a first-order relationship to [amine-borane], but half-order to [Rh] is established, which is suggested to be due to a rapid dimer-monomer equilibrium operating. [ABSTRACT FROM AUTHOR]

Synthesis, characterization, DNA and protein binding as well as anticancer activity of the organometallic complexes [(η 6 -C 6 H 6 )RuCl(APBI)]Cl ( 1 ), [(η 6 - p -MeC 6 H 4 Pr i )RuCl(APBI)]Cl ( 2 ), [(η 6 -C 6 Me 6 )RuCl(APBI)]Cl ( 3 ), [(η 5 -C 5 Me 5 )RhCl(APBI)]Cl·H 2 O ( 4 ) and [(η 5 -C 5 Me 5 )IrCl(APBI)]Cl·H 2 O ( 5 ) containing 2-aminophenyl benzimidazole (APBI) have been described. The complexes 1 – 5 exhibited strong DNA, protein binding and anticancer activity against cervical cancer (SiHa) cell line. Their binding with calf thymus DNA (CT-DNA) and bovine serum albumin (BSA) have been examined by absorption and emission spectral studies. Strong interactions between complexes and CT-DNA have been affirmed by absorption spectral and EthBr displacement studies, while interaction with BSA via static quenching explored by fluorescence titration, synchronous and 3D fluorescence spectroscopy. The interactions between 1 – 5 and DNA has also been scrutinized by 1 H NMR spectral studies using guanosine as a model for DNA. These results have been supported by DFT calculations and molecular docking studies. Cytotoxicity, apoptosis and in vitro anticancer activity of 1 – 5 toward SiHa cell line have been investigated by MTT assay and acridine (AO)/ethidium bromide (EthBr) fluorescence staining. Overall results revealed that DNA and protein binding, as well as anticancer activity of 1 – 5 follows the order as 5 > 3 > 2 > 1 > 4 . [ABSTRACT FROM AUTHOR]

Novel asymmetric Schiff base ligands 2-{[3-(3-hydroxy-1-methyl-but-2-enylideneamino)-2,4,6-trimethylphenylimino]-methyl}-phenol (H2L1) and 1-{[3-(3-hydroxy-1-methyl-but-2-enylideneamino)-2,4,6-trimethylphenylimino]-methyl}-naphthalen-2-ol (H2L2) possessing dissimilar N,O-chelating sites and copper(ii) metallacycles (CuL1)4 (1) and (CuL2)4 (2) based on these ligands have been described. The ligands and complexes have been thoroughly characterized by satisfactory elemental analyses, and spectral (IR, 1H, 13C NMR, ESI-MS, UV/vis) and electrochemical studies. Structures of H2L2 and 1 have been unambiguously determined by X-ray single crystal analyses. The crystal structure of H2L2 revealed the presence of two distinct N,O-chelating sites on dissimilar cores (naphthalene and β-ketoaminato groups) offering a diverse coordination environment. Metallacycles 1 and 2 having a cavity created by four Cu(ii) centres coordinated in a homo- and heteroleptic fashion with respective ligands act as efficient hosts for adenosine-5′-diphosphate (ADP) and adenosine-5′-triphosphate (ATP) respectively, over other nucleoside polyphosphates (NPPs). The disparate sensitivity of these metallacycles toward ADP and ATP has been attributed to the size of the ligands assuming diverse dimensions and spatial orientations. These are attuned for π–π stacking and electrostatic interactions suitable for different guest molecules under analogous conditions, metallacycle 1 offers better orientation for ADP, while 2 for ATP. The mechanism of the host–guest interaction has been investigated by spectral and electrochemical studies and supported by molecular docking studies. [ABSTRACT FROM AUTHOR]

[Display omitted] • Tail-approach based design, synthesis and characterization of a library of twenty-two arylthiazolylhydrazono-1,2,3-triazoles incorporating sulfanilamide and metanilamide moieties are disclosed. • All newly synthesized compounds were screened in vitro for their inhibition efficacy against hCA I, II, IV and IX isoforms. • Some compounds showed either comparable or better inhibition potential than clinically used reference drug AAZ against the targeted isoforms. • In broader sense, sulfanilamide analogues (4a - 4 k) were found to be better inhibitors of cytosolic hCA I and II isoforms than metanilamide analogues (5a - 5 k), whereas exactly opposite trend was observed in case of inhibition of membrane bound hCA IV and tumor associated transmembrane hCA IX. A library of twenty-two arylthiazolylhydrazono-1,2,3-triazoles incorporating sulfanilamide and metanilamide moieties have been synthesized by utilizing tail-approach and characterized by their IR, 1H NMR, 13C NMR, HRMS and single crystal studies. Further, these newly synthesized compounds were screened in-vitro for their inhibition efficacy against physiologically relevant hCA I, II, IV and IX isoforms. Inhibition data revealed that, in broader sense, sulfanilamide analogues (4a - 4 k) were comparatively better inhibitors of cytosolic hCA I and II isoforms than metanilamide analogues (5a - 5 k), whereas exactly opposite trend was observed in case of inhibition of membrane bound hCA IV and transmembrane hCA IX. For hCA I, more than half of the synthesized compounds were found to be moderate inhibitors and three compounds 4b , 5b and 5e (K i of 40.6, 224.7 and 74.4 nM, respectively) appeared as better inhibitors than reference drug AAZ (K i = 250 nM). hCA II was potently inhibited by 4e - 4 g and 5e with K i of 18.1, 14.1, 14.9 and 17.8 nM, respectively. Interestingly, 4e - 4 g selectively inhibited hCA II with selectivity of > 15-fold over hCA I, IV and IX isoforms. All the compounds presented moderate to weak inhibition profiles against glaucoma associated hCA IV with K i of 88 nM-8.87 μM and except 4f , 5 k , significant inhibition profiles against tumor associated hCA IX isoform with K i spanning in range of 0.113 μM-0.318 μM. Moreover, 5e was the only compound among the whole series which effectively inhibited all the tested isoforms. [ABSTRACT FROM AUTHOR]

The precise control of plasmonic nanostructures and their use for less invasive apoptotic pathway-based therapeutics are important but challenging. Here, we introduce a highly controlled synthetic strategy for plasmonic core-petal nanoparticles (CPNs) with massively branched and plasmonically coupled nanostructures. The formation of CPNs was facilitated by the gold chloride-induced oxidative disassembly and rupture of the polydopamine corona around Au nanoparticles and subsequent growth of Au nanopetals. We show that CPNs can act as multifunctional nanoprobes that induce dual photodynamic and photothermal therapeutic effects without a need for organic photosensitizers, coupled with the generation of reactive oxygen species (ROS), and allow for imaging and analyzing cells. Near-infrared laser-activated CPNs can optically monitor and efficiently kill cancer cells via apoptotic pathway by dual phototherapeutic effects and ROS-mediated oxidative intracellular damage with a relatively mild increase in temperature, low laser power, and short laser exposure time. [ABSTRACT FROM AUTHOR]

2-Methoxyestradiol (2ME2) is an investigational anticancer drug. In the present study, 2-alkoxyesters/acid and 2-benzyloxy analogues of estradiol have been synthesized as analogues of 2ME2. Three of the derivatives exhibited significant anticancer activity against human breast cancer cell lines. The best analogue of the series i.e. 24 showed stabilization of tubulin polymerisation process. It was substantiated by confocal microscopy and molecular docking studies where 24 occupied ‘paclitaxel binding pocket’ to stabilize the polymerisation process. Compound 24 significantly inhibited MDA-MB-231 cells (IC 50 : 7 μM) and induced arrest of cell cycle and apoptosis in MDA-MB-231 cells. In acute oral toxicity, 24 was found to be non-toxic and well tolerated in Swiss albino mice up to 1000 mg/kg dose. [ABSTRACT FROM AUTHOR]

The synthesis and characterization of a series of polyalkylthiophenes-containing electron-rich thienothiophene (donor heteroaromatic bicycle) and electron-deficient benzothiadiazole (acceptor heteroaromatic bicycle) block have been reported. The polymers are synthesized by Stille cross-coupling reaction and are found to be having high molecular weight with number-average molecular weight in the range of 7.1 × 104-5.7 × 104. The photo-physical, electro-chemical, and electroluminescent (EL) properties of the polymers are investigated in detail. The optical band gap of the polymers is found to be in the range of 1.53-1.54 eV. These new polymers are luminescent in nature and showed red photoluminescence in chloroform solution (722-740 nm) as well as in thin film (781-786 nm). Ionization potential for these polymers is calculated and falling in the range of 5.23-5.33 eV. Polymer light emitting diodes with configuration ITO/PDOT:PSS/polymer/BCP/Alq3/LiF/Al have been fabricated, and a deep red emission is observed. The EL maxima of polymers are found to be in the range of 750-760 nm with threshold voltages around 4.0-5.5 V. The fabricated devices show luminescence around 40 cd/m2 at current density of 100 mA/cm2 with maximum value of 580-810 cd/m2 at 11 V. [ABSTRACT FROM AUTHOR]

Highlights: [•] FT-IR spectrum of the title compound was recorded and compared with the theoretical results. [•] The theoretical calculations were made using DFT/B3LYP/6-31G(d,p) method. [•] By using TD-DFT/6-31G method, electronic spectra for title compound have been predicted. [•] Chemical reactivity has been explained with the aid of global and local electronic descriptors. [•] The computed value of first hyperpolarizability have been also predicted. [ABSTRACT FROM AUTHOR]

Abstract: A detailed spectroscopic analyses of a newly synthesized ethyl 2-cyano-3-[5-(hydrazinooxalyl–hydrazonomethyl)-1H-pyrrol-2-yl]-acrylate (3) have been carried out using 1H and 13C NMR, UV–Visible, FT-IR and mass spectroscopic techniques. All the quantum chemical calculations have been carried out using DFT level of theory, B3LYP functional and 6-31G(d,p) as basis set. The 1H and 13C NMR chemical shifts are calculated using gauge including atomic orbitals (GIAOs) approach in DMSO-d 6. TD-DFT is used to calculate the energy (E), oscillatory strength (f) and wavelength absorption maxima (λ max) of various electronic transitions and their nature within molecule. Natural bond orbital (NBO) analysis is carried out to investigate the various intra and intermolecular interactions in dimer and their corresponding second order stabilization energy (E (2)). A combined theoretical and experimental vibrational analysis confirms the existence of dimer and the binding energy of dimer is calculated as 9.21kcal/mol using DFT calculations. To determine the energy and nature of different interactions topological parameters at bond critical points (BCPs) have been analyzed by Bader’s ‘atoms in molecules’ (AIMs) theory in detail. Electrophilic charge transfer (ECT) is calculated to investigate the relative electrophilic or nucleophilic behavior of reactant molecules involved in chemical reaction. Global electrophilicity index (ω =5.5836eV) shows that title molecule (3) is a strong electrophile. The local reactivity descriptors such as Fukui functions , local softness and electrophilicity indices analyses are performed to determine the reactive sites within molecule. [Copyright &y& Elsevier]

The article presents a study which reviews research developments about natural pterocarpans, one derivative of isoflavonoids. Topics include the characteristics, syntheses, and chemical reactivity of pterocarpans. It also discusses the classification of naturally occurring pterocarpans and offers conformational analysis about the subject.

A dry benzene solution of the Schiff base N-(2-hydroxymethylphenyl)-3'-carboxy-2'-hydroxybenzylideneimine upon reacting with mercaptoacetic acid undergoes cyclization and forms N-(2-hydroxymethylphenyl)-C-(3'-carboxy-2'-hydroxyphenyl)thiazolidin-4-one, LH3 (I). A MeOH solution of I reacts with Co(II), Ni(II), Cd(II), Zr(OH)2(IV), and UO2(VI) ions and forms the monomeric coordination compounds, [M(LH)(MeOH)3] [where M = Co(II), Ni(II)], [M' (LH)(MeOH)] [here M' = Cd(II), UO2(VI)] and [Zr(OH)2(LH)(MeOH)]. The coordination compounds have been characterized on the bases of elemental analyses, molar conductance, molecular weight, spectral (IR, NMR, and reflectance) studies, and magnetic susceptibility measurements. I behaves as a dibasic tridentate OOS donor ligand in these compounds. The compounds are nonelectrolytes (ΛM = 3.8-8.9 mho cm2 mol-1 ) in DMF. A tetrahedral structure for [Cd(LH)(MeOH)] and an octahedral structure for the remaining compounds are suggested. [ABSTRACT FROM AUTHOR]

One pot synthesis of benzopyranones and benzoxazinones is aimed to develop an environment friendly strategy in which the requisite moiety is constructed by using functionality of chalcones and mixed metal oxides (MMO). MMO, as catalyst are the topic of continuing interest due to their versatile applications in the field of organic synthesis. A novel approach to the synthesis of benzopyranones and benzoxazines with high pharmaceutical activity is sought to eliminate the use of volatile organic solvents. A new methodology is designed to carry out the synthesis in a single step with enhance reaction rate and high yield. [ABSTRACT FROM AUTHOR]

Abstract: A new ethyl-4-{[(2,4-dinitrophenyl)-hydrazono]-ethyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate (EDPHEDPC) has been synthesized and characterized by FT-IR, 1H NMR, UV–vis, DART-Mass spectroscopy and elemental analysis. Quantum chemical calculations have been performed by DFT level of theory using B3LYP functional and 6-31G(d,p) as basis set. The 1H NMR chemical shifts are calculated using gauge including atomic orbitals (GIAO) approach in DMSO as solvent. The time dependent density functional theory (TD-DFT) is used to find the various electronic transitions and their nature within molecule. A combined theoretical and experimental wavenumber analysis confirms the existence of dimer. Topological parameters such as electron density (ρ BCP), Laplacian of electron density (▿2 ρ BCP), kinetic electron energy density (G BCP), potential electron density (V BCP) and the total electron energy density (H BCP) at bond critical points (BCP) have been analyzed by Bader''s ‘Atoms in molecules’ AIM theory in detail. The intermolecular hydrogen bond energy of dimer is calculated as −12.51kcal/mol using AIM calculations. AIM ellipticity analysis is carried out to confirm the presence of resonance assisted intra and intermolecular hydrogen bonds in dimer. The calculated thermodynamic parameters show that reaction is exothermic and non-spontaneous at room temperature. The local reactivity descriptors such as Fukui functions (f k +, f k −), local softnesses (s k −, s k +) and electrophilicity indices (ω k +, ω k −) analyses are performed to determine the reactive sites within molecule. Nonlinear optical (NLO) behavior of title compound is investigated by the computed value of first hyperpolarizability (β 0). [Copyright &y& Elsevier]

The article presents chemical equations related to the article "A Domino Ugi/Michael Approach for the Synthesis of α,β-Unsaturated γ-Lactams" by Zhenghua Li and others, published in the "Tetrahedron Letters" in 2016.

Review: [different synthetic methods from its first synthesis to the most recent one, covering 1953-2014; 53 refs. [ABSTRACT FROM AUTHOR]

An abstract of the article "A Convenient and Efficient Copper-Catalyzed Synthesis of Unsymmetrical and Symmetrical Diaryl Chalcogenides from Arylboronic Acids in Ethanol at Room Temperature" by A. Kumar and S. Kumar is presented.

A simple, cost effective production approach having high stability is pertinent to any organic-inorganic perovskite solar cells. The main focus of the present work has been to formulate and estimate the stability of CH 3 NH 3 PbBr 3 micro-cubes and nanoparticles based perovskite solar cells. Firstly, novel synthesis route has been introduced for the preparation of CH 3 NH 3 Br (MABr) electrolyte salt which is less time consuming, as well as cost effective than pristine methods. We also reported a facile single solution process to grow large scale CH 3 NH 3 PbBr 3 (MAPbBr 3 ) hybrid perovskite micro-cubes and nano-particles. The effect of different size (micro-cube & nano-particles) of perovskite material on structural, optical, thermal stability and degradation kinetics has been examined. X-ray diffraction spectra of MAPbBr 3 perovskite reflect high crystallinity and cubic structure of the material at the room temperature. The surface morphology of micro-cubes and nano-particle MAPbBr 3 has been obtained from scanning electron microscope (SEM). Broad absorption spectrum has found in the visible region with high absorption coefficient and PL spectra show the green emission which is in good agreement with the optical band gap of MAPbBr 3 from absorption measurements. With decreasing the size of perovskite materials, band gap and emission spectra tuned towards the blue region. The simultaneous thermal analysis (STA) study indicates towards the more thermal stability of micro-cubes structures than nanoparticles material while the change in enthalpy (ΔH) and specific heat capacity (ΔCp) of nano particle have increased by reducing the particle size of perovskite due to modification of endothermic peaks. [ABSTRACT FROM AUTHOR]

In this work, carbon dots conjugated carboxymethyl cellulose-hydroxyapatite nanocomposite has been synthesized by one-pot synthesis method and used for multiple applications like metal ion sensing, osteogenic activity, bio-imaging and drug carrier. The structure and morphology of the nanocomposite were systematically characterized by FTIR, XRD, TGA, FESEM, TEM and DLS. Results clearly demonstrated the formation of fluorescent enabled carbon dots conjugated nanocomposite from carboxymethyl cellulose-hydroxyapatite nanocomposite by a simple thermal treatment. The synthesized nanocomposite is smaller than 100 nm and exhibits fluorescence emission band around 440 nm upon excitation with 340 nm wavelength. In the meantime, the nanocomposite was loaded with a chemotherapeutic drug, doxorubicin to evaluate the drug loading potential of synthesized nanocomposite. Moreover, the as-synthesized nanocomposite showed good osteogenic properties for bone tissue engineering and also exhibited excellent selectivity and sensitivity towards Fe 3+ ions. [ABSTRACT FROM AUTHOR]

The conversion of biomass for the production of liquid fuels can help reduce the greenhouse gas (GHG) emissions that are predominantly generated by the combustion of fossil fuels. Oxymethylene ethers (OMEs) are a series of liquid fuel additives that can be obtained from syngas, which is produced from the gasification of biomass. The blending of OMEs in conventional diesel fuel can reduce soot formation during combustion in a diesel engine. In this research, a process for the production of OMEs from woody biomass has been simulated. The process consists of several unit operations including biomass gasification, syngas cleanup, methanol production, and conversion of methanol to OMEs. The methodology involved the development of process models, the identification of the key process parameters affecting OME production based on the process model, and the development of an optimal process design for high OME yields. It was found that up to 9.02 tonnes day −1 of OME 3 , OME 4 , and OME 5 (which are suitable as diesel additives) can be produced from 277.3 tonnes day −1 of wet woody biomass. Furthermore, an optimal combination of the parameters, which was generated from the developed model, can greatly enhance OME production and thermodynamic efficiency. This model can further be used in a techno-economic assessment of the whole biomass conversion chain to produce OMEs. The results of this study can be helpful for petroleum-based fuel producers and policy makers in determining the most attractive pathways of converting bio-resources into liquid fuels. [ABSTRACT FROM AUTHOR]

An optically active anthocyanin compound containing hydroxyl functionality was designed, synthesized and characterized. A change in optical absorption is observed on addition of excess Fluoride, H + or OH − in methanol. Deprotonation of hydroxyl groups of quinonoidal form of anthocyanin derivative (AC) occurs after addition of excess fluoride ion. From optical absorption spectra it is revealed that flavylium cation of anthocyanin derivative (ACH + ) is formed either on addition of H + in AC or in deprotonated species generated by fluoride ion. We demonstrated multiple logic operations using different ionic inputs as H + , Fe 2+ , OH − and F − . [ABSTRACT FROM AUTHOR]

Complexes of nickel(II), and copper(II) were synthesized with pantadentate ligand i.e. 3,3′-thiodipropionicacid-bis(5-amino-1,3,4-thiadiazole-2-thiol) (L). The ligand was synthesized by the condensation of thiodipropionic acid and 5-amino-1,3,4-thiadiazole-2-thiol in 1:2 ratio, respectively. Synthesized ligand was characterized by elemental analysis, mass, 1 H NMR, IR, and molecular modeling. All the complexes were characterized by elemental analysis, molar conductance, magnetic moment, IR, electronic spectra, ESR, and molecular modeling. The newly synthesized complexes possessed general composition [M(L)X 2 ] where M = Ni(II), Cu(II), L = pantadentate ligand and X = Cl − , CH 3 COO − . The IR spectral data indicated that the ligand behaved as a pantadentate ligand and coordinated to the metal ion through N 2 S 3 donor atoms. The molar conductance value of Ni(II), and Cu(II) complexes in DMSO corresponded to their electrolytic behavior. On the basis of spectral study, octahedral and tetragonal geometry was assigned for Ni(II) and Cu(II) complexes, respectively. In vitro fungicidal study of ligand and its complexes was investigated against fungi Candida albicans , Candida parapsilosis , Candidia krusei , and Candida tropicalis by means of well diffusion method. [ABSTRACT FROM AUTHOR]

• A series of new hydrazones were synthesized with good yield. • Synthesized compounds were evaluated for antibacterial, anti-inflammatory, and anti-oxidant activities. • Upon comparing the synthesized molecules with the commonly prescribed medication Diclofenac sodium, we observed a significant enhancement in anti-inflammatory efficacy. • The synthesized compounds demonstrated a notable inclination for DPPH scavenging in the antioxidant assessment, further highlighting their potential in combating oxidative stress. • In silico molecular docking and dynamic investigations were performed to better understand the binding mechanism of the synthesized hydrazones with the target. Hydrazones, which are azomethine-containing active chemicals with a N(H)N CH group, are extensively researched due to their versatility in pharmacology and ease of synthesis. The synthesized hydrazone compounds were examined by FTIR, UV–visible, EI-MS, 1H NMR, and 13C NMR spectroscopy, and they possessed azomethine linkages. Using the disc diffusion process and minimum inhibitory concentration (MIC) techniques, the compounds were tested for their antibacterial activity. By using the denaturation of bovine serum albumin technique to the synthesized compounds, their anti-inflammatory properties were further examined. Comparing the synthesized molecules to the common medication diclofenac sodium, considerable anti-inflammatory efficacy was observed. Synthesized compounds' antioxidant results revealed a remarkable tendency for DPPH scavenging. Further in silico molecular docking and dynamic studies were evaluated to understand the binding mechanism of the synthesized hydrazones with the target. [Display omitted] [ABSTRACT FROM AUTHOR]

[Display omitted] • A new pyrimidine hybrids was synthesized with the help of WELPSA as an effective catalyst through a multicomponent one-pot Biginelli reaction. • Synthesized compounds were evaluated for α-amylase and α-glucosidase inhibition assays. • All the compounds were found remarkable with excellent IC 50 values than the standard drug acarbose. • DFT calculations were performed using Gaussian 09 software. • Molecular docking study of the synthesized compounds was performed using Auto dock Vina. A green catalyst WELPSA-catalyzed three-component condensation (Biginelli) process involving an aldehyde, barbituric/thiobarbituric/1,3-dimethylbarbituric acid, and urea/thiourea/guanidine hydrochloride in a single pot in presence of a green solvent for the production of DHPM have been presented. The catalyst is reusable and this methodology is scalable. By using the in vitro experiments, the antidiabetic potentiality of synthesized compounds that inhibit α-amylase along with α-glucosidase efficiencies was assessed. All the synthesized compounds except for 4a and 4e , showed the most significant inhibition for α-amylase and α-glucosidase activities. Among the synthesized DHPM compounds, 4c and 4b exhibited significant inhibition profiles compared to the standard antidiabetic drug acarbose. Furthermore, synthesized substances' energy-minimized structures, 3D structures, and DFT calculations were performed using Gaussian 09 software, hybrid models, and MM2 force approaches. Strong hydrogen bonds with amino acid residues Arg-672, Arg-600, Trp-613, Asp-404, Asp-282, and Asp-616 indicate that an α-glucosidase-inhibitory peptide may have hypoglycemic efficacy confirmed by the molecular docking study of the synthesized DHPM. [ABSTRACT FROM AUTHOR]

Chemical synthesis was performed to produce a series of 6-amino-1,3-disubstituted-4-phenyl-1,4-dihydro pyrano[2,3- c ]pyrazole-5-carbonitrile compounds ( 14 – 57 ) which were characterized by 1 H NMR, 13 C NMR and LC/MS–MS. These compounds were assessed for their effect on the in vitro anchorage independent growth of human lung cancer cell line H2122 and IC 50 values calculated. Two of the more potent compounds, BQU057 40 and BQU082 57 also displayed a dose dependent effect on RalA and RalB activity in H2122 spheroids using the common RalBP1 pull-down assay. Mouse PK and tissue distribution studies on 40 and 57 were performed and demonstrated that parent drug was present in tumor 3.0 h post ip (50 mg/Kg) dose. [ABSTRACT FROM AUTHOR]

• Novel coumarin-thioether conjugates were synthesised and characterised. • The synthesised compounds are assessed for in vitro anti-TB activity (H 37 Rv strain). • Compound 6b (MIC = 0.39 µg/mL) was twofold more active than Rifampin (0.8 µg/mL). • Compounds 6b and 6f possessed low level of cytotoxicity against Vero cells. • Molecular docking study revealed higher C-score values that supports the findings. In this work, we report a series of 4-(2,6-dimethylphenyl)thio)methyl)-2H-chromen-2-one conjugates as promising leads to treat tuberculosis. Spectroscopic and other analytical methods were used to validate the synthesised compounds. The compounds were assessed for in vitro anti-tubercular activity with the H 37 Rv strain of Mycobacterium tuberculosis. Further, cytotoxicity studies were performed using Vero cells. Most of the synthesised conjugates were effective and displayed notable activity with MIC values in the range 0.39–12.5 µg/mL.The most diligent compound 6b (MIC = 0.39 µg/mL) was twofold more active than standard anti-TB drug Rifampin (0.8 µg/mL) and was comparable to Isoniazid (0.1 µg/mL). Compound 6f also displayed exemplary activity (MIC 0.78 µg/mL). Both compounds 6b and 6f possessed low levels of cytotoxicity, Molecular docking evaluation of the synthesised conjugates and 4DQU ligand demonstrated that the synthesised conjugates had higher C-score values that further supports the obtained results. It indicates compound 6b and 6f are promising lead compounds in search of novel antitubercular drug-like molecules. [Display omitted] [ABSTRACT FROM AUTHOR]

The article presents chemical equations related to the article "Microwave-Assisted Synthesis of 4H-Benzo[f]imidazo[1,4]diazepin-6-ones via a Post-Ugi Copper-Catalyzed Intramolecular Ullmann Coupling" by Z. Li and others, published in the journal "Tetrahedron Letters" in 2014.

We report the electrical properties of polymer nanocomposite bilayer device based on conducting polymer poly (3,4-ethylene dioxythiophene)-poly (styrene sulphonate) and single walled carbon nanotubes. The resistivity of the low conductivity grade polymer poly (3,4-ethylene dioxythiophene)-poly (styrene sulphonate) decreases with increase in humidity, while single walled carbon nanotube polymer nano-composite exhibits a reverse trend as compared to pure polymer. A voltage upto 500 mV is generated across the bilayer device made of pure polymer and its nano-composite. The voltage changes instantaneously with the change in humidity. The generated voltage has been found to increase with increase in humidity. [ABSTRACT FROM AUTHOR]

A new series of 2-(alkoxy(hydroxy)phosphoryloxy)ethyl dialkylcarbodithioate derivatives was synthesized and evaluated against endocrine related cancers, acting via modulation of Akt-pathway. Eighteen compounds were active at 7.24–100 μM against MDA-MB-231 or MCF-7 cell lines of breast cancer. Three compounds ( 14 , 18 and 22 ) were active against MCF-7 cells at IC 50 significantly better than miltefosine and most of the compounds were less toxic towards non-cancer cell lines, HEK-293. On the other hand, twelve compounds exhibited cell growth inhibiting activity against prostate cancer cell lines, either PC-3 or DU-145 at 14.69–95.20 μM. While nine of these were active against both cell lines. The most promising compounds 14 and 18 were about two and five fold more active than miltefosine against DU-145 and MCF-7 cell lines respectively and significantly down regulated phospho-Akt. Possibly anti-cancer and pro-apoptotic activity was mostly due to blockade of Akt-pathway. [ABSTRACT FROM AUTHOR]

• Anticancer and anti-TB activity of novel coumarin-azaspiro conjugates (1a-1l). • 1f exhibited the most potent activity against MDA-MB-231cell line (IC 50 = 9.05 µM). • 1g showed most potent activity against A549 cell line (IC 50 = 7.05 µM). • 1c is found to be the hit candidate against MTBH 37 Rv strain with MIC 0.78 µg/mL. In this work, a series of new 8-[(substituted 2-oxo-2H-chromen-4-yl)methyl]-8-azaspiro[4.5]decane-7,9-dione derivatives (1a - 1l) is synthesized and characterized by 1H NMR, 13C NMR, FT-IR, GC-MS and elemental analysis. In addition, the structure of compound 1k has been elucidated using single crystal X-ray diffraction techniques. The synthesized compounds are screened for their anticancer and anti-TB activity. Preliminary anticancer results showed that compounds (1a - 1l) exhibit moderate to potent activity against MDA-MB-231, A549, HT-29 and Hela cancer cell lines. Compound 1f exhibited the most potent activity against MDA-MB-231cell line with IC 50 value of 9.05 µM concentration, compound 1g and 1h showed potent activity against A549 cell line with IC 50 value of 7.05 and 13.31 µM concentration respectively. Compound 1j showed good cytotoxicity against Hela cell line with IC 50 of 16.14 µM, whereas, compound 1l is found to be moderately active against HT-29 cell line with IC 50 of 18.07 µM. Anti-tubercular activity revealed that compound 1c, 1d, 1g, 1h and 1j have significant activity against MTBH 37 Rv strain with MIC 0.78, 1.56, 0.19, 0.39 and 0.78 µg/mL respectively. Further, to investigate the mechanism of anti-TB activity and detailed intermolecular interactions between the synthesized compounds, molecular docking studies are performed. [ABSTRACT FROM AUTHOR]