Synthesis, spectroscopic characterization, molecular docking and in vitro cytotoxicity investigations on 8-Amino-6-Methoxy Quinolinium Picrate: a novel breast cancer drug.

Density Functional Theory (DFT) studies of the 8-Amino-6-Methoxy Quinolinium Picrate (8A6MQP) molecule have been carried out with extensive and accurate investigations of detailed vibrational and spectroscopic investigations as well as validated experimentally. The 8A6MQP sample was synthesized and characterized using FT-IR, FT-Raman, FT-NMR and UV-Vis spectroscopic techniques. Subsequently, the optimized molecular structure and harmonic resonance frequencies of the molecule were computed based on DFT/B3LYP method with a 6-311G++(d,p) basis set using the Gaussian 09 program. The experimental and calculated vibrational wavenumbers were assigned. The absorption spectrum of the molecule was computed in the liquid phase (ethanol), which exhibits n to л* electronic transition and compared with the observed UV-Vis spectrum. Frontier molecular orbital analysis shows the molecular reactivity and kinetic stability of the molecule. The Mulliken atomic charge distribution and molecular electrostatic potential surface analysis of the molecule validate the reactive site of the molecule. The natural bond orbital analysis proves the bioactivity of the molecule. Molecular docking analysis indicates that the 8A6MQP molecule inhibits the action of DNA topoisomerase 2-alpha protein, which is associated with breast cancer. In addition, the in vitro cytotoxicity analysis of the 8A6MQP molecule against human cervical cancer cell lines (ME180) and human breast cancer cell lines (MDA MB 231) were determined by MTT assay, which evidences that the title molecule exhibits higher inhibition against the breast cancer cell lines compared to that of cervical cancer cell lines. Hence, the present study paves the way for the development of novel drugs in the treatment of breast cancer.Communicated by Ramaswamy H. Sarma.

Detection of Entamoeba histolytica and bacterial etiological agents in patients with clinically suspected cases of liver abscesses.

Liver abscess is one of the conditions having multiple etiological agents. It can be parasitic or can be due to bacterial among other causes. Entamoeba histolytica is one of the common protozoan parasites causing amoebic liver abscess. So, accurate diagnosis is important for proper management and treatment. We have tried to detect the various bacterial etiological agents along with Entamoeba histolytica using culture of bacteria and polymerase chain reaction for E. histolytica in suspected liver abscess cases. Liver aspirates/pus collected from 63 patients were subjected to bacterial gram staining and culture along with wet mount and PCR for E. histolytica. Patients' clinical details and outcomes were also noted and co-related.It was seen that 22 (34.9%) out of 63 samples showed the presence of bacteria by gram staining whereas aerobic bacterial growth was seen in 28.6% and only 1.6% in anaerobic culture. Amoebic liver abscess showed E. histolytica  in 36 patients out of 63 study participants (57.1%) by PCR. The study showed that 44.4% of patients had a habit of alcohol consumption and 19.1% were chronic smokers. Abdominal pain (90.3%) was the most common presenting feature followed by fever (64.5%). The most common co-morbidities in the enrolled patients was diabetes mellitus (19.3%) and least with chronic liver disease (3.2%). Liver abscess, a multi-etiological condition needs a robust diagnostic method. Just a single method or a single sample type is not sufficient to diagnose, as it may miss out other causes. Treating its associated co-morbidities may help to lessen it.

Detection of heavy metals, SERS and antibacterial activity of polyvinylpyrolidone modified plasmonic nanoparticles.

Selective and sensitive optical sensor based on surface plasmon resonance for detection of various heavy metals in water using polyvinylpyrolidone modified silver nanoparticles was explained in this present study. The prepared nanoparticles were characterized by UV-visible spectroscopy (UV-vis), Fourier transform infrared spectroscopy (FTIR) and Transmission electron microscopy (TEM). UV-visible spectra show the surface plasmon resonance (SPR) peak at 409 nm corresponding to silver nanoparticles. Crystalline nature of the nanoparticles was evident from TEM images and XRD analysis. TEM images showed average size of 10 nm for prepared silver nanoparticles. FTIR analysis provides the presence of various functional groups responsible for the reduction and stability of the prepared silver nanoparticles. SERS gives the molecular orientation of the adsorbed pyridine molecules via its nitrogen lone pair of electrons on the surface of silver. Prepared polyvinylpyrolidone modified silver nanoparticles (AgNPs) are demonstrated to detect the concentration of heavy metal contaminant Fe3+ ions in water based on linear change in surface plasmon resonance absorption strength. In addition, AgNPs showed promising activity towards E.coli. These observed optical properties suggest the possible utilization of prepared nanoparticles in the application of water purification.

Photoinduced photoluminescence enhancement in self-assembled clusters of formamidinium lead bromide perovskite nanocrystals.

Nanocrystals of formamidinium lead bromide perovskite (FAPbBr3) self-assemble into clusters in powder and film samples and provide a prolonged photoluminescence lifetime, which is attributed to the diffusion of charge carriers through interparticle states formed among nanocrystals. Interestingly, the photoluminescence lifetime decreases and the emission intensity increases for the clusters, which is with the increase in the intensity of excitation light. By doping the nanocrystal clusters with C60, we successfully harvested the photogenerated charge carriers. Nonetheless, at high intensities of excitation, the rate of radiative recombination becomes comparable to that of the electron transfer to C60. Thus, the optimum rate of electron transfer to C60 is accomplished by minimally exciting the self-assembled nanocrystals.

Preferential Face-on and Edge-on Orientation of Thiophene Oligomers by Rational Molecular Design.

Precise control over the supramolecular organization of organic semiconducting materials guiding to exclusive face-on or edge-on orientation is a challenging task. In the present work, we study the preferential packing of thiophene oligomers induced through rational molecular designing and self-assembly. The acceptor-donor-acceptor-type oligomers having 2-(1,1-dicyano-methylene)rhodanine as acceptor (OT1) favored a face-on packing, whereas that of functionalized with N-octyl rhodanine (OT2) preferred an edge-on packing as evident from 2D-grazing incidence angle X-ray diffraction, tapping-mode atomic force microscopy (AFM) and Raman spectroscopy analyses. The oligomers exhibited anisotropic conductivity in the self-assembled state as an outcome of the preferred orientation, revealed by the conducting AFM experiment.

Effect of bio-additives on physico-chemical properties of fly ash-ground granulated blast furnace slag based self cured geopolymer mortars.

Heat curing catalyzed the geopolymerization reaction in geopolymers whereas the practical challenges in applying heat curing process limited the applications of geopolymers to precast elements alone. Bio-additives inclusion could facilitate ambient temperature curing that lead to environment friendly self cured geopolymers. Natural sugars (molasses/palm jaggery/honey) and terminalia chebula were used as bio-additives in fly ash (FA) and ground granulated blast furnace slag (GGBS) based geopolymer mortars. X-ray diffraction (XRD), Fourier transform infrared spectral (FTIR), thermogravimetric (TG/DTG) and scanning electron microscopic (SEM) studies were used for the characterization for all geopolymer mortar samples. Physico-chemical test results of bio-additives added FA-GGBS based self cured geopolymer mortar samples showed XRD peaks at 2θ = 20°, 26°, 39°, 48°, 66° and 75°, FTIR bands at 3430, 2922, 1390, 1270, 1120 and 881cm-1, DTG peaks at 120 °C, 126 °C and 134 °C that led to the conclusion that development of differences in geopolymer reaction products, intense structural reorganization leading to stable geopolymer matrix and more ordered geopolymer gels. Further SEM observations revealed compact and dense microstructure development in bio-additives added FA-GGBS based self cured geopolymer mortar samples.

Diffusion tensor tractography in cerebral small vessel disease: correlation with cognitive function.

Background Patients with cerebral small vessel disease may suffer from varying levels of cognitive deficit and may progress on to vascular dementia. The extent of involvement, as seen on conventional magnetic resonance (MR) measures, correlates poorly with the level of cognitive decline. The purpose of this study was to investigate the utility of diffusion tensor imaging (DTI) as a marker for white matter damage in small vessel disease and to assess its correlation with cognitive function. Methods Thirty consecutive patients with cerebral small vessel disease underwent conventional MR imaging, DTI, and neuropsychological assessment. Results On tractographic analysis, fractional anisotropy was significantly reduced while mean diffusivity significantly increased in several white matter tracts. The alteration in DTI indices correlated well with cognitive function. No significant correlation was identified between T2 lesion load and cognitive performance. Conclusions Tractographic analysis of white matter integrity is a useful measure of disease severity and correlates well with cognitive function. It may have a significant potential in monitoring disease progression and may serve as a surrogate marker for treatment trials.

CH3 NH3 PbBr3 Perovskite Nanocrystals as Efficient Light-Harvesting Antenna for Fluorescence Resonance Energy Transfer.

Hybrid perovskites have created enormous research interest as a low-cost material for high-performance photovoltaic devices, light-emitting diodes, photodetectors, memory devices and sensors. Perovskite materials in nanocrystal form that display intense luminescence due to the quantum confinement effect were found to be particularly suitable for most of these applications. However, the potential use of perovskite nanocrystals as a light-harvesting antenna for possible applications in artificial photosynthesis systems is not yet explored. In the present work, we study the light-harvesting antenna properties of luminescent methylammonium lead bromide (CH3 NH3 PbBr3 )-based perovskite nanocrystals using fluorescent dyes (rhodamine B, rhodamine 101, and nile red) as energy acceptors. Our studies revealed that CH3 NH3 PbBr3 nanocrystals are an excellent light-harvesting antenna, and efficient fluorescence resonance energy transfer occurs from the nanocrystals to fluorescent dyes. Further, the energy transfer efficiency is found to be highly dependent on the number of anchoring groups and binding ability of the dyes to the surface of the nanocrystals. These observations may have significant implications for perovskite-based light-harvesting devices and their possible use in artificial photosynthesis systems.

Channeling Exciton Migration into Electron Transfer in Formamidinium Lead Bromide Perovskite Nanocrystal/Fullerene Composites.

Hydrophobically capped nanocrystals of formamidinium lead bromide (FAPbBr3 ) perovskite (PNC) show bright and stable fluorescence in solution and thin-film states. When compared with isolated PNCs in a solution, close-packed PNCs in a thin film show extended fluorescence lifetime (ca. 4.2 µs), which is due to hopping or migration of photogenerated excitons among PNCs. Both fluorescence quantum efficiency and lifetime decrease in a PNC thin film doped with fullerene (C60 ), which is attributed to channeling of exciton migration into electron transfer to C60 . On the other hand, quenching of fluorescence intensity of a PNC solution is not accompanied by any change in fluorescence lifetime, indicating static electron transfer to C60 adsorbed onto the hydrophobic surface of individual PNCs. Exciton migration among close-packed PNCs and electron transfer to C60 places C60 -doped PNC thin films among cost-effective antenna systems for solar cells.

Self-Assembled Organic Materials for Photovoltaic Application.

Organic photovoltaic cells based on bulk-heterojunction architecture have been a topic of intense research for the past two decades. Recent reports on power conversion efficiency surpassing 10% suggest these devices are a viable low-cost choice for a range of applications where conventional silicon solar cells are not suitable. Further improvements in efficiency could be achieved with the enhanced interaction between the donor and acceptor components. Effective utilization of supramolecular interactions to tailor and manipulate the communication between the components in the blend is a good strategy towards this end. Literature reports suggest that the long-term stability of organic solar cells, a major hurdle for commercial applications, can also be partially addressed by generating stable supramolecular nanostructures. In this review, we have made an attempt to summarize advances in small molecule, oligomer and polymer based systems, wherein supramolecular interactions such as hydrogen-bonding, pi-pi stacking, and dipole-dipole are explored for realizing stable and efficient bulk-heterojunction solar cells.

Effect of Differential Self-Assembly on Mechanochromic Luminescence of Fluorene-Benzothiadiazole-Based Fluorophores.

Supramolecular self-assembly is an excellent tool for controlling the optical and electronic properties of chromophore-based molecular systems. Herein, we demonstrate how differential self-assembly affects mechanoresponsive luminescence of fluorene-benzothiadiazole-based fluorophores. We have synthesized two donor-acceptor-donor-type conjugated oligomers consisting of fluorene as the donor and benzothiadiazole as the acceptor. For facile self-assembly, both molecules are end-functionalized with hydrogen-bonding amide groups. Differential self-assembly was induced by attaching alkyl chains of different lengths onto the fluorene moiety: hexyl (FB-C6) and dodecyl (FB-C12). The molecules self-assemble to form well-defined nanostructures in nonpolar solvents and solvent mixtures. Although their optical properties in solution are not affected by the alkyl chain length, significant effects were observed in the self-assembled state, particularly in the excitation energy migration properties. As a result, remarkable differences were observed in the mechanochromic luminescence properties of the molecules. A precise structure-property correlation is made using UV-visible absorption and fluorescence spectroscopy, time-correlated single-photon counting analysis, scanning electron microscopy, and X-ray diffraction spectroscopy.

Zero-Dimensional Methylammonium Bismuth Iodide-Based Lead-Free Perovskite Capacitor.

Symmetrical electrochemical capacitors are attracting immense attention because of their fast charging-discharging ability, high energy density, and low cost of production. The current research in this area is mainly focused on exploring novel low-cost electrode materials with higher energy and power densities. In the present work, we fabricated an electrochemical double-layer capacitor using methylammonium bismuth iodide (CH3NH3)3Bi2I9, a lead-free, zero-dimensional hybrid perovskite material. A maximum areal capacitance of 5.5 mF/cm2 was obtained, and the device retained 84.8% of its initial maximum capacitance even after 10 000 charge-discharge cycles. Impedance spectroscopy measurements revealed that the active layer provides a high surface area for the electrolyte to access. As a result, the charge transport resistance is reasonably low, which is advantageous for delivering excellent performance.

Biodiesel from plant seed oils as an alternate fuel for compression ignition engines-a review.

The modern scenario reveals that the world is facing energy crisis due to the dwindling sources of fossil fuels. Environment protection agencies are more concerned about the atmospheric pollution due to the burning of fossil fuels. Alternative fuel research is getting augmented because of the above reasons. Plant seed oils (vegetable oils) are cleaner, sustainable, and renewable. So, it can be the most suitable alternative fuel for compression ignition (CI) engines. This paper reviews the availability of different types of plant seed oils, several methods for production of biodiesel from vegetable oils, and its properties. The different types of oils considered in this review are cashew nut shell liquid (CNSL) oil, ginger oil, eucalyptus oil, rice bran oil, Calophyllum inophyllum, hazelnut oil, sesame oil, clove stem oil, sardine oil, honge oil, polanga oil, mahua oil, rubber seed oil, cotton seed oil, neem oil, jatropha oil, egunsi melon oil, shea butter, linseed oil, Mohr oil, sea lemon oil, pumpkin oil, tobacco seed oil, jojoba oil, and mustard oil. Several methods for production of biodiesel are transesterification, pre-treatment, pyrolysis, and water emulsion are discussed. The various fuel properties considered for review such as specific gravity, viscosity, calorific value, flash point, and fire point are presented. The review also portrays advantages, limitations, performance, and emission characteristics of engine using plant seed oil biodiesel are discussed. Finally, the modeling and optimization of engine for various biofuels with different input and output parameters using artificial neural network, response surface methodology, and Taguchi are included.

Formation of Coaxial Nanocables with Amplified Supramolecular Chirality through an Interaction between Carbon Nanotubes and a Chiral π-Gelator.

In an attempt to gather experimental evidence for the influence of carbon allotropes on supramolecular chirality, we found that carbon nanotubes (CNTs) facilitate amplification of the molecular chirality of a π-gelator (MC-OPV) to supramolecular helicity at a concentration much lower than that required for intermolecular interaction. For example, at a concentration 1.8×10(-4) m, MC-OPV did not exhibit a CD signal; however, the addition of 0-0.6 mg of SWNTs resulted in amplified chirality as evident from the CD spectrum. Surprisingly, AFM analysis revealed the formation of thick helical fibers with a width of more than 100 nm. High-resolution TEM analysis and solid-state UV/Vis/NIR spectroscopy revealed that the thick helical fibers were cylindrical cables composed of individually wrapped and coaxially aligned SWNTs. Such an impressive effect of CNTs on supramolecular chirality and cylindrical-cable formation has not been reported previously.

p/n-Polarity of thiophene oligomers in photovoltaic cells: role of molecular vs. supramolecular properties.

Molecular and supramolecular properties play key roles in the optoelectronic properties and photovoltaic performances of organic materials. In the present work, we show how small changes in the molecular structure affect such properties, which in turn control the intrinsic and fundamental properties such as the p/n-polarity of organic semiconductors in bulk-heterojunction solar cells. Herein, we designed and synthesized two acceptor-donor-acceptor type semiconducting thiophene oligomers end-functionalized with oxazolone/isoxazolone derivatives (OT1 and OT2 respectively). The HOMO-LUMO energy levels of both derivatives were found to be positioned in such a way that they can act as electron acceptors to P3HT and electron donors to PCBM. However, OT1 functions as a donor (with PCBM) and OT2 as an acceptor (with P3HT) in BHJ photovoltaic cells, and their reverse roles results in either no or poor performance of the cells. Detailed studies using UV-vis absorption and fluorescence spectroscopy, time-correlated single photon counting, UV-photoelectron spectroscopy, density functional theory calculations, X-ray diffraction, and thermal gravimetric analysis proved that both molecular and supramolecular properties contributed equally but in a contrasting manner to the abovementioned observation. The obtained results were further validated by flash-photolysis time-resolved microwave conductivity studies which showed an excellent correlation between the structure, property, and device performances of the materials.

Organic donor-acceptor assemblies form coaxial p-n heterojunctions with high photoconductivity.

The formation of coaxial p-n heterojunctions by mesoscale alignment of self-sorted donor and acceptor molecules, important to achieve high photocurrent generation in organic semiconductor-based assemblies, remains a challenging topic. Herein, we show that mixing a p-type π gelator (TTV) with an n-type semiconductor (PBI) results in the formation of self-sorted fibers which are coaxially aligned to form interfacial p-n heterojunctions. UV/Vis absorption spectroscopy, powder X-ray diffraction studies, atomic force microscopy, and Kelvin-probe force microscopy revealed an initial self-sorting at the molecular level and a subsequent mesoscale self-assembly of the resulted supramolecular fibers leading to coaxially aligned p-n heterojunctions. A flash photolysis time-resolved microwave conductivity (FP-TRMC) study revealed a 12-fold enhancement in the anisotropic photoconductivity of TTV/PBI coaxial fibers when compared to the individual assemblies of the donor/acceptor molecules.

A carbazole-fluorene molecular hybrid for quantitative detection of TNT using a combined fluorescence and quartz crystal microbalance method.

A combined fluorescence and quartz-crystal microbalance approach for the quantitative sensing of nitroaromatics, particularly TNT, using morphologically different self-assemblies of a carbazole bridged fluorene (CBF) derivative is described. Picomolar level detection of TNT was possible in water by the CBF nanoparticles and nanogram level TNT sensing in the vapour phase could be achieved with the CBF supramolecular rods.

Development of image-processing software for automatic segmentation of brain tumors in MR images.

Most of the commercially available software for brain tumor segmentation have limited functionality and frequently lack the careful validation that is required for clinical studies. We have developed an image-analysis software package called 'Prometheus,' which performs neural system-based segmentation operations on MR images using pre-trained information. The software also has the capability to improve its segmentation performance by using the training module of the neural system. The aim of this article is to present the design and modules of this software. The segmentation module of Prometheus can be used primarily for image analysis in MR images. Prometheus was validated against manual segmentation by a radiologist and its mean sensitivity and specificity was found to be 85.71±4.89% and 93.2±2.87%, respectively. Similarly, the mean segmentation accuracy and mean correspondence ratio was found to be 92.35±3.37% and 0.78±0.046, respectively.

Segmentation and grading of brain tumors on apparent diffusion coefficient images using self-organizing maps.

An accurate computer-assisted method to perform segmentation of brain tumor on apparent diffusion coefficient (ADC) images and evaluate its grade (malignancy state) has been designed using a mixture of unsupervised artificial neural networks (ANN) and hierarchical multiresolution wavelet. Firstly, the ADC images are decomposed by multiresolution wavelets, which are subsequently selectively reconstructed to form wavelet filtered images. These wavelet filtered images along with FLAIR and T2 weighted images have been utilized as the features to unsupervised neural network - self organizing maps (SOM) - to segment the tumor, edema, necrosis, CSF and normal tissue and grade the malignant state of the tumor. A novel segmentation algorithm based on the number of hits experienced by Best Matching Units (BMU) on SOM maps is proposed. The results shows that the SOM performs well in differentiating the tumor, edema, necrosis, CSF and normal tissue pattern vectors on ADC images. Using the trained SOM and proposed segmentation algorithm, we are able to identify high or low grade tumor, edema, necrosis, CSF and normal tissue. The results are validated against manually segmented images and sensitivity and the specificity are observed to be 0.86 and 0.93, respectively.

Effect of KATP channel openers on myogenic and neurogenic responses in goat urinary bladder.

Isolated goat detrusor muscle exhibited spontaneous contractility with an irregular amplitude and frequency. The spontaneity of detrusor muscle exhibited a mean amplitude as 11.99 +/- 0.83 mm and frequency as 1.37 +/- 0.16/min. KATP-channel openers namely, cromakalim or pinacidil (10(-7) - 10(-4) M) added cumulatively, elicited a concentration-related inhibition of both amplitude and rate of spontaneous contractions. The mean IC50 values for both amplitude and frequency for cromakalim were 3.3 x 10(-6) M and 2.9 x 10(-6) M, respectively; and for pinacidil were 2.0 x 10(-5) M and 1.5 x 10(-5) M, respectively. Glibenclamide, a KATP-channel blocker inhibited the cromakalim-induced concentration-related relaxation of spontaneous contractions with a significant increase in its mean IC50. ACh-induced concentration-related contractile response was inhibited in the presence of either cromakalim (10(-4) M) or pinacidil (10(-4) M). The mean EC50 value of ACh, in the presence of cromakalim (2.5 x 10(-3) M) was significantly increased as compared to the control (1.2 x 10(-6) M). In the presence of glibenclamide (10(-5) M) the inhibitory effect of cromakalim was significantly reduced with consequent decrease in the EC50 value (1.9 x 10(-5) M). Application of EFS (30 V and 5 ms) on goat urinary bladder strips at 1, 2, 5, 10, 20 and 30 Hz elicited frequency-related contractile responses. Both cromakalim and pinacidil caused a rightward shift in the frequency-related contractile response curve with significant increase in the mean EF25 and EF50 values, respectively. In the presence of glibenclamide (10(-4) M), the frequency-related inhibitory response curve was shifted to left with significant (P < 0.001) increase in the mean EF25, EF50 and EF75. The present results suggest that in the goat detrusor muscle, agonist and EFS-induced contractile responses were more potently inhibited by cromakalim than pinacidil with activation of glibenclamide sensitive KATP channels.