Nuclear magnetic resonance, vibrational spectroscopic studies, physico-chemical properties and computational calculations on (nitrophenyl) octahydroquinolindiones by DFT method.

In the present study, 2'-nitrophenyloctahydroquinolinedione and its 3'-nitrophenyl isomer were synthesized and characterized by FT-IR, FT-Raman, (1)H NMR and (13)C NMR spectroscopy. The molecular geometry, vibrational frequencies, (1)H and (13)C NMR chemical shift values of the synthesized compounds in the ground state have been calculated by using the density functional theory (DFT) method with the 6-311++G (d,p) basis set and compared with the experimental data. The complete vibrational assignments of wave numbers were made on the basis of potential energy distribution using GAR2PED programme.

Effect of solvents on photophysical properties and quenching of 2-{[3-(1H-benzimidazole-2-yl) phenyl] carbonoimidoyl}phenol.

The effect of solvents of varying polarity on the absorption and fluorescence emission of the Schiff base, 2-{[3-(1H-benzimidazole-2-yl) phenyl]carbonoimidoyl}phenol, was studied using Lippert-Mataga bulk polarity function, Reichardt's microscopic solvent polarity parameter and Kamlet's multiple linear regression approach. The spectral properties follow Reichardt's microscopic solvent polarity parameter better than Lippert-Mataga bulk polarity parameter, indicating the presence of both general solute-solvent interactions and specific interactions. Catalan's multiple linear regression approach indicates the major role of solvent polarizability/dipolarity influence compared with solvent acidity or basicity.

Development of a novel azaspirane that targets the Janus kinase-signal transducer and activator of transcription (STAT) pathway in hepatocellular carcinoma in vitro and in vivo.

Signal transducer and activator of transcription 3 (STAT3) is a transcription factor that regulates genes involved in cell growth, proliferation, and survival, and given its association with many types of cancers, it has recently emerged as a promising target for therapy. In this work, we present the synthesis of N-substituted azaspirane derivatives and their biological evaluation against hepatocellular carcinoma (HCC) cells (IC50 = 7.3 μm), thereby identifying 2-(1-(4-(2-cyanophenyl)1-benzyl-1H-indol-3-yl)-5-(4-methoxy-phenyl)-1-oxa-3-azaspiro(5,5) undecane (CIMO) as a potent inhibitor of the JAK-STAT pathway with selectivity over normal LO2 cells (IC50 > 100 μm).

A Continuous Flow System for the Measurement of Ambient Nitrogen Oxides [NO + NO2] Using Rhodamine B Hydrazide as a Chemosensor.

A new chemosensor has been used to monitor atmospheric nitrogen oxides [NO + NO2] at parts per billion (ppb) level. It is based on the catalytic reaction of nitrogen oxides with rhodamine B hydrazide (RBH) to produce a colored compound through the hydrolysis of the amide bond of the molecule. A simple colorimeter has been used to monitor atmospheric nitrogen dioxide at ppb level.

Study on one-pot four-component synthesis of 9-aryl-hexahydro-acridine-1,8-diones using SiO2-I as a new heterogeneous catalyst and their anticancer activity.

A simple, efficient and cost-effective method for the synthesis of 9-aryl-hexahydro-acridine-1,8-diones by a one-pot four-component cyclocondensation of dimedone, aromatic aldehydes and ammonium acetate as a nitrogen source in the presence of a new heterogeneous catalyst silica iodide (SiO2-I) in EtOH at 80 °C is described. SiO2-I was subjected to SEM-EDX and found to have iodo group bound to the catalyst. Some of the prepared acridine-diones were found to exhibit promising anti-cancer activity against HepG2 and MCF-7 cell lines.

Molecular docking studies of benzimidazopyrimidine and coumarin substituted benzimidazopyrimidine derivatives: As potential human Aurora A kinase inhibitors.

Protein kinases are important drug targets in human cancers, inflammation and metabolic diseases. Docking studies was performed for all the benzimidazopyrimidine and coumarin substituted benzimidazopyridimine derivatives with human Aurora A kinase target (3FDN) employing flexible ligand docking approach by using AutoDock 4.2.

Covalent modification of glassy carbon spheres through ball milling under solvent free conditions: A novel electrochemical interface for mercury(II) quantification.

A simple and green chemistry protocol has been proposed based on the covalent anchoring of benzamide molecule on glassy carbon spheres through ball milling under solvent free condition. The modification proceeds through the formation of an amide bond between carboxylic group of glassy carbon spheres and the amino group of modifier molecule. The formation of covalent bond was ascertained using X-ray photoelectron spectroscopy.

Vibrational spectroscopy investigation using M06-2X and B3LYP methods analysis on the structure of 2-Trifluoromethyl-10H-benzo[4,5]-imidazo[1,2-a]pyrimidin-4-one.

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized bioactive agent namely, 2-Trifluoromethyl-10H-benzo[4,5]-imidazo[1,2-a]pyrimidin-4-one (TIP) have been investigated. The experimental FT-IR (4000-400 cm(-1)) and Laser-Raman spectra (4000-100 cm(-1)) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and the optimized geometric parameters (bond lengths and bond angles) have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time.

Antioxidant enzymes and oxidative stress in the erythrocytes of iron deficiency anemic patients supplemented with vitamins.

Background: Iron deficiency anemia is one of the major causes of morbidity and mortality worldwide. Evidences from epidemiological and clinical studies suggest a possible correlation between antioxidant levels and the anemic disease risk. The present work is to investigate antioxidant levels and lipid peroxidation in anemic patients.

A facile synthesis of N-H- and N-substituted acridine-1,8-diones under sonic condition.

Synthesis of an assembly of structurally important N-H- and N-substituted acridine-1,8-diones by CAN (ceric ammonium nitrate) catalysed one-pot four-component reaction of electron-deficient and electron-rich aromatic aldehydes and aromatic amines or ammonium acetate and dimedone or cyclohexyl-1,3-diones at 26°C under sonic condition is reported. The method is clean and energy efficient as it uses a greener method and an eco-friendly catalyst.

Silica-ZnCl 2 : An Efficient Catalyst for the Synthesis of 4-Methylcoumarins.

Silica-ZnCl2 has been found to be an efficient and eco-friendly catalyst for the synthesis of substituted 4-methylcoumarins from ethyl acetoacetate and substituted phenols under "neat" conditions in an oil bath at 80°C. The experimental procedure is simple, includes shorter reaction times (15-65 min), compatible with sensitive functional groups, and results in excellent yield of the products.

Microwave assisted synthesis of dihydrobenzo[4,5]imidazo[1,2-a]pyrimidin-4-ones; synthesis, in vitro antimicrobial and anticancer activities of novel coumarin substituted dihydrobenzo[4,5]imidazo[1,2-a]pyrimidin-4-ones.

The present article describes the synthesis of dihydrobenzo[4,5]imidazo[1,2-a]pyrimidin-4-one (2a-h) under microwave irradiation. The product was obtained in excellent yield (74-94%) in a shorter reaction time (2 min). These molecules (2a, b) further reacted with various substituted 4-bromomethylcoumarins (3a-f) to yield a new series of coumarin substituted dihydrobenzo[4,5]imidazo[1,2-a]pyrimidin-4-ones (4a-h).

Molecular signaling cascade of miRNAs in causing Diabetes Nephropathy.

Diabetic nephropathy (DN) is one of the major microvascular diseases and most common in diabetic patient, finally results in kidney failure. The main features of DN are basement membrane thickening, microalbuminuria, proteinuria, glomerular, mesangial hypertrophy and ECM protein accumulation. Recent discoveries have been shown that numerous pathways are activated during the development of DN in Diabetes mellitus.

Oxidation of tricyclic antidepressant drugs with chloramine-T in acidic solutions: kinetic, mechanistic and thermodynamic studies.

The kinetics of the oxidation of two tricyclic antidepressants (TCA) namely, imipramine (IMP) and clomipramine (CLM) with sodium N-chloro-p-toluenesulfonamide or chloramine-T (CAT) in HClO4 medium was studied at 300 K. The two reactions followed identical kinetics with a first-order dependence of rate on [CAT]o and fractional order dependence on [TCA]o. The reaction is catalyzed by H(+) ions with a fractional order dependence.

Ni(NO3)2·6H2O/I2/water: A new, mild and efficient system for the selective oxidation of alcohols into aldehydes and ketones under sonic condition.

A new, simple, efficient and rapid method for the oxidation of alcohols into respective aldehydes and ketones by Ni(NO(3))(2)·6H(2)O/I(2)/water system under ultrasonic irradiation is reported. The process is mild and inexpensive; the yields are high and the reactions go to completion within 2-7min.

Anti-cancer activity of novel dibenzo[b,f]azepine tethered isoxazoline derivatives.

Background: Dibenzoazepine (DB) derivatives are important and valuable compounds in medicinal chemistry. The synthesis and chemotherapeutic properties of naturally occurring DBs and different heterocyclic moiety tethered DBs are reported. Herein, we report the DB-fused hybrid structure that containing isoxazolines (DBIs) and their anti-cancer activity, which could throw light on the structural and functional features of new molecules.

Silica chloride catalyzed efficient route to novel 1-amidoalkyl-2-naphthylamines under sonic condition in water.

A one-pot three-component condensation of an aldehyde, 2-naphthylamine, and acetamide has been achieved by sonication at 35 kHz. The reaction is catalysed by silica chloride in aqueous medium. This protocol afforded corresponding 1-amidoalkyl-2-naphthylamines in shorter reaction durations, and in high yields.

Trace level arsenic quantification through cloud point extraction: application to biological and environmental samples.

A sensitive solvent-free extraction protocol for the quantification of arsenic at trace level has been described. It is based on the reaction of arsenic (V) with molybdate in acidic medium in presence of antimony (III) and ascorbic acid as a reducing agent to form a blue-colored arsenomolybdenum blue complex. The complex has been extracted into surfactant phase using Triton X-114, and its absorbance was measured at 690 nm.

Micelle mediated trace level sulfide quantification through cloud point extraction.

A simple cloud point extraction protocol has been proposed for the quantification of sulfide at trace level. The method is based on the reduction of iron (III) to iron (II) by the sulfide and the subsequent complexation of metal ion with nitroso-R salt in alkaline medium. The resulting green-colored complex was extracted through cloud point formation using cationic surfactant, that is, cetylpyridinium chloride, and the obtained surfactant phase was homogenized by ethanol before its absorbance measurement at 710 nm.

A binderless, covalently bulk modified electrochemical sensor: application to simultaneous determination of lead and cadmium at trace level.

A new type of covalent binderless bulk modified electrode has been fabricated and used in the simultaneous determination of lead and cadmium ions at nanomolar level. The modification of graphitic carbon with 4-amino salicylic acid was carried out under microwave irradiation through the amide bond formation. The electrochemical behavior of the fabricated electrode has been carried out to decipher the interacting ability of the functional moieties present on the modifier molecules toward the simultaneous determination of Pb(2+) and Cd(2+) ions using cyclic and differential pulse anodic stripping voltammetry.

Epimerization free synthesis of O-acyl isodipeptides employing COMU.

O-Acyl isodipeptides are prepared by coupling Boc-Ser/Thr-OBzl with Fmoc-Xaa-OH employing COMU, well known third generation peptide coupling agent. The reaction proceeds with high yield and the chemical homogeneity of the synthesized molecules were established via chiral HPLC analyses. The O-acyl isodipeptide units play crucial role in the success of ' click peptide' protocol employed for assembling ' difficult sequence' peptides.

Ultrasound assisted synthesis of tetrahydrobenzo[c]xanthene-11-ones using CAN as catalyst.

Tetrahydrobenzo[c]xanthenes-11-ones was synthesized by a three component reaction of α-naphthol, aromatic aldehyde and dimedone. Ceric ammonium nitrate acts as a suitable eco-friendly catalyst for this method. Shorter reaction duration, mild reaction condition and low cost make this protocol more effective.

Synthesis of selenoxo peptides and oligoselenoxo peptides employing LiAlHSeH.

Synthesis of selenoxo peptides by the treatment of N(α)-protected peptide esters with a combination of PCl(5) and LiAlHSeH is delineated. The method is simple, high-yielding, and free from racemization. Thus obtained selenoxo peptides are used as units for N-terminal chain extension through N(α)-deprotection/coupling to yield peptide-selenoxo peptide hybrids.

Iron(III) catalysed synthesis of unsymmetrical di and trisubstituted ureas--a variation of classical Ritter reaction.

An application of the classical Ritter reaction for the synthesis of unsymmetrical di and trisubstituted ureas catalyzed by FeCl(3) is described. The protocol is of significant interest in view of the easy availability of precursors, mild reaction conditions employed and interestingly its applicability for the alkylation of alcohols capable of forming stable carbocationic intermediates even to the sterically hindered moieties.