@article { ISI:000230522300022, title = {Quantitative method for normalization of transfection efficiency using enhanced green fluorescent protein}, journal = {Analytical Biochemistry}, volume = {342}, number = {2}, year = {2005}, month = {JUL}, pages = {341-344}, publisher = {ACADEMIC PRESS INC ELSEVIER SCIENCE}, type = {Article}, address = {525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA}, issn = {0003-2697}, doi = {10.1016/j.ab.2005.02.006}, author = {Dandekar, D. H. and Kumar, M. and Ladha, J. S. and Ganesh, Krishna N. and Mitra, Debashis} } @article { ISI:000244979700010, title = {Quick method for isolating RNA from raw and ripe fleshy fruits as well as for co-isolating DNA and RNA from polysaccharide- and polyphenol-rich leaf tissues}, journal = {Journal of Plant Biology}, volume = {50}, number = {1}, year = {2007}, month = {FEB}, pages = {60-64}, publisher = {BOTANICAL SOCIETY OF KOREA}, type = {Article}, address = {CATHOLIC UNIV KOREA, DEPT LIFE SCIENCES, PUCHON 420-743, SOUTH KOREA}, abstract = {

Qualitative and quantitative changes in its chemical composition make it difficult to use any single procedure for isolating good-quality RNA from fruits at various ripening stages. Although the CTAB method has eliminated some specific problems, e.g., low pH in raw fruit or high levels of polysaccharides, oligosaccharides and phenolics in raw and ripe fruits, the total time required is long and unsuitable for high throughput. Here, we successfully modified this CTAB protocol to isolate good-quality RNA from (i) fleshy fruits, especially raw and ripe mangos; (ii) the leaves of a succulent air plant; and (iii) an oligosaccharide-rich onion epidermis. This RNA proved useful for downstream transcriptomic applications, where RT-PCR followed by RACE yielded the complete open reading frame of the (mango) terpene synthase gene. We also extended the utility of this protocol to co-isolate good-quality genomic DNA from the supernatant that remained after RNA precipitation. This preparation was useful for the arbitrary primer multilocus amplification of genomic DNA as well as for single locus diversity marker amplifications of the ctDNA and mtDNA.

}, keywords = {DNA-RNA co-isolation, fleshy fruit, Mango, oligosaccharide-rich, Ripening, transcriptomic studies}, issn = {1226-9239}, author = {Pandit, Sagar Subhash and Mitra, Sirsha Sribas and Giri, Ashok P. and Gupta, Vidya Shrikant} } @article { ISI:000271103500037, title = {Quantitative structure-property relationship (QSPR) prediction of liquid viscosities of pure organic compounds employing random forest regression}, journal = {Industrial \& Engineering Chemistry Research}, volume = {48}, number = {21}, year = {2009}, month = {NOV}, pages = {9708-9712}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

A quantitative structure-property relationship (QSPR) approach was used to develop a predictive model for viscosities of pure organic liquids using a set of 403 compounds that belong to diverse classes of organic chemicals. A pool of 116 descriptors that encode topostructural, topochemical, electrotopological, geometrical, and quantum chemical properties of the organic compounds was used to develop QSPR models, based on the robust Random Forest (RF) regression algorithm. The performance of the algorithm, in terms of correlation coefficients and mean square errors, was determined to be good. The capability of the algorithm to build models and select the most-informative features simultaneously is very useful for several quantitative structure-activity/property relationship tasks. The eight most-dominant features selected by the RF regression algorithm primarily contained predictors that encode characteristics of atoms and groups that form hydrogen bonds, as well as factors involving molecular shape and size.

}, issn = {0888-5885}, doi = {10.1021/ie8018406}, author = {Rajappan, Remya and Shingade, Prashant D. and Natarajan, Ramanathan and Jayaraman, Valadi K.} } @article { ISI:000286161600003, title = {QTL mapping of 1000-kernel weight, kernel length, and kernel width in bread wheat (Triticum aestivum L.)}, journal = {Journal of Applied Genetics}, volume = {51}, number = {4}, year = {2010}, month = {DEC}, pages = {421-429}, publisher = {POLISH ACAD SCIENCES, INST PLANT GENETICS}, address = {STRZESZYNSKA 34, POZNAN, 60-479, POLAND}, abstract = {

Kernel size and morphology influence the market value and milling yield of bread wheat (Triticum aestivum L.). The objective of this study was to identify quantitative trait loci (QTLs) controlling kernel traits in hexaploid wheat. We recorded 1000-kernel weight, kernel length, and kernel width for 185 recombinant inbred lines from the cross Rye Selection 111 x Chinese Spring grown in 2 agro-climatic regions in India for many years. Composite interval mapping (CIM) was employed for QTL detection using a linkage map with 169 simple sequence repeat (SSR) markers. For 1000-kernel weight, 10 QTLs were identified on wheat chromosomes 1A, 1D, 2B, 2D, 4B, 5B, and 6B, whereas 6 QTLs for kernel length were detected on 1A, 2B, 2D, 5A, 5B and 5D. Chromosomes 1D, 2B, 2D, 4B, 53 and 5D had 9 QTLs for kernel width. Chromosomal regions with QTLs detected consistently for multiple year-location combinations were identified for each trait. Pleiotropic QTLs were found on chromosomes 2B, 2D, 4B, and 5B. The identified genomic regions controlling wheat kernel size and shape can be targeted during further studies for their genetic dissection.

}, keywords = {composite interval mapping, kernel shape, kernel size, quantitative trait loci, Stable QTLs, Triticum aestivum}, issn = {1234-1983}, doi = {10.1007/BF03208872}, author = {Ramya, P. and Chaubal, A. and Kulkarni, K. and Gupta, L. and Kadoo, Narendra Y. and Dhaliwal, Harcharan Singh and Chhuneja, Parveen and Lagu, Meena D. and Gupta, V.} } @article { ISI:000277643500009, title = {QTL mapping of multiple foliar disease and root-lesion nematode resistances in wheat}, journal = {Molecular Breeding}, volume = {26}, number = {1}, year = {2010}, month = {JUN}, pages = {107-124}, publisher = {SPRINGER}, address = {VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS}, abstract = {

A genetic linkage map, based on a cross between the synthetic hexaploid CPI133872 and the bread wheat cultivar Janz, was established using 111 F(1)-derived doubled haploid lines. The population was phenotyped in multiple years and/or locations for seven disease resistance traits, namely, Septoria tritici blotch (Mycosphaeralla graminicola), yellow leaf spot also known as tan spot (Pyrenophora tritici-repentis), stripe rust (Puccinia striiformis f. sp. tritici), leaf rust (Puccinia triticina), stem rust (Puccinia graminis f. sp. tritici) and two species of root-lesion nematode (Pratylenchyus thornei and P. neglectus). The DH population was also scored for coleoptile colour and the presence of the seedling leaf rust resistance gene Lr24. Implementation of a multiple-QTL model identified a tightly linked cluster of foliar disease resistance QTL in chromosome 3DL. Major QTL each for resistance to Septoria tritici blotch and yellow leaf spot were contributed by the synthetic hexaploid parent CPI133872 and linked in repulsion with the coincident Lr24/Sr24 locus carried by parent Janz. This is the first report of linked QTL for Septoria tritici blotch and yellow leaf spot contributed by the same parent. Additional QTL for yellow leaf spot were detected in 5AS and 5BL. Consistent QTL for stripe rust resistance were identified in chromosomes 1BL, 4BL and 7DS, with the QTL in 7DS corresponding to the Yr18/Lr34 region. Three major QTL for P. thornei resistance (2BS, 6DS, 6DL) and two for P. neglectus resistance (2BS, 6DS) were detected. The recombinants combining resistance to Septoria tritici blotch, yellow leaf spot, rust diseases and root-lesion nematodes from parents CPI133872 and Janz constitute valuable germplasm for the transfer of multiple disease resistance into new wheat cultivars.

}, keywords = {Pratylenchyus spp, Pyrenophora tritici-repentis, Rust diseases, Septoria tritici blotch, Synthetic hexaploid wheat, Triticum aestivum}, issn = {1380-3743}, doi = {10.1007/s11032-009-9381-9}, author = {Rebecca S. Zwart and Thompson, J. P. and Milgate, A. W. and Bansal, Urmil K. and Williamson, P. M. and Raman, H. and Bariana, Harbans S.} } @article { ISI:000287277700038, title = {Quantum dot based immunosensor using 3D circular microchannels fabricated in PDMS}, journal = {Biosensors \& Bioelectronics}, volume = {26}, number = {6}, year = {2011}, month = {FEB}, pages = {3050-3053}, publisher = {ELSEVIER ADVANCED TECHNOLOGY}, type = {Article}, address = {OXFORD FULFILLMENT CENTRE THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND}, abstract = {

Microchannel is basic functional component of microfluidic chip and every step-forward of its construction technique has been receiving concern all over the world. The present work describes a novel, rapid and simple fabrication technique for building 3D microchannels in poly(dimethyl siloxane) (PDMS) elastomer. These microchannels were used for rapid detection of antigens (E. coli) by quantum dot (QD) based approach. Luminescent QD (CdTe) were synthesized by aqueous method and characterized using high resolution transmission electron microscopy (HRTEM), fluorescence spectroscopy and X-ray diffraction (XRD). The QDs were functionalized with anti-E. coli antibodies for immuno-detection. The reported process allowed easier and faster method of fabrication of circular 3D micochannels and demonstrated their potential use in an immuno-biosensor device. (C) 2010 Elsevier B.V. All rights reserved.

}, keywords = {Capillary driven flows, Circular microfluidics, Immunosensor, QDs}, issn = {0956-5663}, doi = {10.1016/j.bios.2010.12.017}, author = {Morarka, Amit and Agrawal, Shailaja and Kale, Sonia and Kale, Anup and Ogale, Satishchandra B. and Paknikar, Kishore and Bodas, Dhananjay S.} } @article { ISI:000302639600011, title = {Quantum dot bio-conjugate: as a western blot probe for highly sensitive detection of cellular proteins}, journal = {Journal of Nanoparticle Research}, volume = {14}, number = {3}, year = {2012}, month = {MAR}, pages = {732}, publisher = {SPRINGER}, address = {VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS}, abstract = {

In the present study, we report a quantum dot (QD)-tailored western blot analysis for a sensitive, rapid and flexible detection of the nuclear and cytoplasmic proteins. Highly luminescent CdTe and (CdTe) ZnS QDs are synthesized by aqueous method. High resolution transmission electron microscopy, Raman spectroscopy, fourier transform infrared spectroscopy, fluorescence spectroscopy and X-ray diffraction are used to characterize the properties of the quantum dots. The QDs are functionalized with antibodies of prostate apoptosis response-4 (Par-4), poly(ADP-ribose) polymerases and beta actin to specifically bind with the proteins localized in the nucleus and cytoplasm of the cells, respectively. The QD-conjugated antibodies are used to overcome the limitations of conventional western blot technique. The sensitivity and rapidity of protein detection in QD-based approach is very high, with detection limits up to 10 pg of protein. In addition, these labels provide the capability of enhanced identification and localization of marker proteins in intact cells by confocal laser scanning microscopy.

}, keywords = {Detection, Imaging, nanomedicine, quantum dot, Rapid, sensors, Western blot}, issn = {1388-0764}, doi = {10.1007/s11051-012-0732-9}, author = {Kale, Sonia and Kale, Anup and Gholap, Haribhau and Rana, Abhimanyu and Desai, Rama and Banpurkar, Arun G. and Ogale, Satishchandra and Shastry, Padma} } @article { ISI:000326259800016, title = {Quantifying the mechanism of phosphate monoester hydrolysis in aqueous solution by evaluating the relevant Ab initio QM/MM free-energy surfaces}, journal = {Journal of Physical Chemistry B}, volume = {117}, number = {42}, year = {2013}, month = {OCT}, pages = {12807-12819}, publisher = {AMER CHEMICAL SOC}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, abstract = {

Understanding the nature of the free-energy surfaces for phosphate hydrolysis is a prerequisite for understanding the corresponding key chemical reactions in biology. Here, the challenge has been to move to careful ab initio QM/MM (QM(ai)/MM) free-energy calculations, where obtaining converging results is very demanding and computationally expensive. This work describes such calculations, focusing on the free-energy surface for the hydrolysis of phosphate monoesters, paying special attention to the comparison between the one water (1W) and two water (2W) paths for the proton-transfer (PT) step. This issue has been explored before by energy minimization with implicit solvent models and by nonsystematic QM/MM energy minimization, as well as by nonsystematic free-energy mapping. However, no study has provided the needed reliable 2D (3D) surfaces that are necessary for reaching concrete conclusions. Here we report a systematic evaluation of the 2D (3D) free-energy maps for several relevant systems, comparing the results of QM(ai)/MM and QM(ai)/implicit solvent surfaces, and provide an advanced description of the relevant energetics. It is found that the 1W path for the hydrolysis of the methyl diphosphate (MDP) trianion is 6-9 kcal/mol higher than that the 2W path. This difference becomes slightly larger in the presence of the Mg2+ ion because this ion reduces the plc of the conjugated acid form of the phosphate oxygen that accepts the proton. Interestingly, the BLYP approach (which has been used extensively in some studies) gives a much smaller difference between the 1W and 2W activation barriers. At any rate, it is worth pointing out that the 2W transition state for the PT is not much higher that the common plateau that serves as the starting point of both the 1W and 2W PT paths. Thus, the calculated catalytic effects of proteins based on the 2W PT mechanistic model are not expected to be different from the catalytic effects predicted using the 1W PT mechanistic model, which was calibrated on the observed barrier in solution and in which the TS charge distribution was similar to the that of the plateau (as was done in all of our previous EVB studies).

}, issn = {1520-6106}, doi = {10.1021/jp4020146}, author = {Plotnikoy, Nikolay V. and Prasad, B. Ram and Chakrabarty, Suman and Chu, Zhen T. and Warshel, Arieh} } @article { ISI:000339628400010, title = {Quantitative evaluation of the ability of ionic liquids to offset the cold-induced unfolding of proteins}, journal = {Physical Chemistry Chemical Physics}, volume = {16}, number = {30}, year = {2014}, month = {JUN}, pages = {15806-15810}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Significant non-reversible two-state denaturation was observed for proteins such as myoglobin (Mb) and alpha-chymotrypsin (CT) with decreasing temperature in the presence of 1-butyl-3-methylimidazolium-based ([C(4)mim]X-+(-)) ionic liquids (ILs) with various anions (X-). Interestingly, for the first time, ILs having acetate and bromide anions were proven to counteract the cold-induced unfolding of proteins.

}, issn = {1463-9076}, doi = {10.1039/c4cp01001a}, author = {Kumar, Awanish and Rani, Anjeeta and Venkatesu, Pannuru and Kumar, Anil} } @article { ISI:000328892300038, title = {Quantum confinement controlled solar hydrogen production from hydrogen sulfide using a highly stable CdS0.5Se0.5/CdSe quantum dot-glass nanosystem}, journal = {Nanoscale}, volume = {6}, number = {2}, year = {2014}, month = {OCT}, pages = {908-915}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

We have demonstrated unique CdS0.5Se0.5 and CdSe quantum dot-glass nanosystems with quantum confinement effect. The stable, monodispersed CdS0.5Se0.5 and CdSe quantum dots (QDs) of size 2 to 12 nm have been grown in a germanate glass matrix by a simple melt quench technique at moderate temperature. XRD and Raman studies show formation of hexagonal CdS0.5Se0.5 and CdSe in the glass matrix. The quantum confinement of CdS0.5Se0.5 and CdSe was studied using TEM and UV-Vis spectroscopy. The band gap of the glass nanosystem was tuned from 3.6 to 1.8 eV by controlling the CdS0.5Se0.5 quantum dot size in the glass matrix. It can be further tuned to 1.68 eV using growth of CdSe quantum dots in the glass matrix. Considering the tuneable band gap of the CdS0.5Se0.5 and CdSe quantum dot-glass nanosystem for the visible light absorption, a study of size tuneable photocatalytic activity for hydrogen generation from hydrogen sulfide splitting was performed under visible light irradiation for the first time. The utmost hydrogen evolution, i.e. 8164.53 and 7257.36 mu mol h(-1) g(-1) was obtained for the CdS0.5Se0.5 and CdSe quantum dot-glass nanosystems, respectively. The apparent quantum yield (AQY) was observed to be 26\% and 21\% for the CdS0.5Se0.5 and CdSe quantum dot-glass nanosystems, respectively. It is noteworthy that the present glass nanosystem as a photocatalyst was found to be very stable as compared to naked powder photocatalysts.

}, issn = {2040-3364}, doi = {10.1039/c3nr04898e}, author = {Apte, Sanjay K. and Garaje, Sunil N. and Naik, Sonali D. and Waichal, Rupali P. and Baeg, Jin-Ook and Kale, Bharat B.} } @article { ISI:000340514500021, title = {Quantum dot-decorated silicon nanowires as efficient photoelectrodes for photoelectrochemical hydrogen generation}, journal = {Journal of Materials Chemistry A}, volume = {2}, number = {33}, year = {2014}, month = {SEP}, pages = {13352-13358}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Quantum dot-decorated wide band gap semiconductors, such as TiO2, ZnO, SnO2, etc., which have electron mobilities of less than 200 cm(2) V-1 S-1 have been well studied as the photoelectrodes for photovoltaics and photoelectrochemical water splitting. Herein, we report CdSe quantum dot decorated-silicon nanowires (SiNWs) as photoelectrodes for photoelectrochemical water splitting. SiNWs have a comparatively higher electron mobility than metal oxides. A photocurrent density of around 6.1 mA cm(-2) was obtained for the CdSe/SiNWs photoelectrode, which is nearly five times higher than that for SiNWs alone and which also shows a good transient photocurrent response. The band energy level alignment was also studied between Si and CdSe by observing the corresponding flat band potentials from a Mott-Schottky analysis.

}, issn = {2050-7488}, doi = {10.1039/c4ta02775b}, author = {Devarapalli, Rami Reddy and Kamaja, Chaitanya Krishna and Shelke, Manjusha V.} } @article { ISI:000356251500001, title = {Qualitative and quantitative proteomic analysis of vitamin C induced changes in mycobacterium smegmatis}, journal = {Frontiers in Microbiology}, volume = {6}, year = {2015}, month = {MAY}, pages = {Article Number: 451}, publisher = {FRONTIERS RESEARCH FOUNDATION}, address = {PO BOX 110, LAUSANNE, 1015, SWITZERLAND}, abstract = {

Vitamin C is a critical dietary nutrient in human which has a wide range of regulatory effects on gene expression and physiology of Mycobacterium tuberculosis that leads to a dormant drug-tolerant phenotype. In the presence of iron, vitamin C shows a high bactericidal activity even in the drug resistant phenotype of M. tuberculosis. The regulatory mechanisms underlying vitamin C induced adaptations are largely unknown due to lack of functional genomics data in this field. In this study, we attempt to characterize the direct effect of vitamin C treatment on the physiology of actively growing Mycobacterium smegmatis. The study chose M. smegmatis as it is a fast-growing bacterium and a non-pathogenic model system which shares many physiological features with the pathogenic M. tuberculosis including dormancy and its regulation. The proteomic adaptation of M. smegmatis on vitamin C treatment demonstrates the important changes in cellular and metabolic process such as reversal of tricarboxylic acid cycle, decrease in ATP synthesis, decrease in iron acquisition and storage, and induction of dormancy regulators WhiB3, PhoP, and Lsr2.

}, keywords = {dormancy, Mycobacterium smegmatis, proteomics, tuberculosis, vitamin C}, issn = {1664-302X}, doi = {10.3389/fmicb.2015.00451}, author = {Mishra, Abhishek and Sarkar, Dhiman} } @conference {42952, title = {Quantitative, automated, high content screening assay approach to anti-angiogenicdrug discovery}, booktitle = {National Science Day, At CSIR-NCL}, year = {2015}, month = {FEB}, address = {Combi Chem-Bio Resource Center, OCD, National Chemical Laboratory, Pune - 411 008}, abstract = {

Angiogenesisenhancescancer,maculardegeneration,etc.. Currentangiogenicassays--indirect,manual,timeconsuming,laborintensive,difficulttoquantify,andexpensive. Wedevelopedanautomated,quantitative,HighContentScreeningangiogenictubeformationassaywouldbenefitdrugdiscoveryforseveraltherapeuticareas. Humanendothelialcellswereseededwithpro-oranti-angiogeniccompoundsonaMatrigelTMlayerina96-wellplate.Afterangiogenictubesformation,thepositivecontrolsandthetestsampleswerefixed,fluorescentlylabeled,automaticallyimagedonCellomics{\textquoteright}ArrayScan{\textregistered}HCSReader,andquantitativelyanalyzedon-the-flybytheTubeFormationBioApplicationsoftwaremodule. Multiplefeaturesrelevantforangiogenesisandangiogenictubeformationwereautomaticallymeasured. Thisrobustandreliableassaythusenabledthelarge-scale,quantitative,screeningandcharacterizationofcompoundsaffectingbothpro-andanti-angiogenicpathways.

}, author = {Nawale, Laxman and Sarkar, Dhiman} } @article { ISI:000378514600006, title = {Quenching effect of uranyl species in the photoluminescence emission and visible-light-driven water dissociation activity of CdS and TiO2 photocatalysts}, journal = {Photochemical \& Photobiological Sciences}, volume = {15}, number = {6}, year = {2016}, month = {APR}, pages = {758-766}, publisher = {ROYAL SOC CHEMISTRY}, address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND}, abstract = {

Anchoring of uranyl species (2-4 mol\%) led to the complete quenching of photoluminescence emission and the visible-light-driven water photodissociation activity of TiO2 (Degussa-P25) and a hydrothermally synthesized CdS photocatalyst. Photophysical measurements revealed a fast relaxation and the transfer of photogenerated electrons/energy from the TiO2 or CdS substrate to the acceptor uranyl moieties. Besides the position of flat band levels, significant overlap of the absorption/emission spectra of the host matrix and the surface-bound UO22+ species is responsible for this reverse energy transfer from a wide bandgap semiconductor to a material with a smaller band-to-band energy gap.

}, issn = {1474-905X}, doi = {10.1039/c6pp00022c}, author = {Gupta, Narendra M. and Kelkar, Sarika A. and Korake, Prakash V.} } @article {43263, title = {Quinolidene based monocarbonyl curcumin analogues as promising antimycobacterial agents: synthesis and molecular docking study}, journal = {Bioorganic \& medicinal chemistry letters}, volume = {27}, year = {2017}, month = {FEB}, pages = { 922-928}, abstract = {

A series of quinoline incorporated monocarbonyl curcumin analogues was efficiently synthesized using [HDBU][HSO4] as catalyst via Knoevenagel type condensation and evaluated for their in vitro antitubercular activity against Mycobacterium tuberculosis H37Ra (MTB) and Mycobacterium bovis BCG in dormant state. The analogues 3e, 3h, 4a and 4e exhibited very good antitubercular activity. The antiproliferative activity of the analogues against MCF-7, A549 and HCT-116 cell lines was evaluated using modified MTT assay and these compounds were found to be non-cytotoxic. Molecular docking study has been carried out against M. tuberculosis pantothenate synthetase (MTB PS) enzyme in an effort to enhance the understanding of their action as antitubercular agents. The potency, low cytotoxicity and selectivity of these analogues support them as valid leads for further optimization.

}, doi = {10.1016/j.bmcl.2017.01.004}, author = {Subhedar, Dnyaneshwar D. and Shaikh, Mubarak H. and Nawale, Laxman U. and Sarkar, Dhiman and Khedkar, Vijay M. and Shingate, Bapurao B.} } @article {42939, title = {Quinolidene-rhodanine conjugates: facile synthesis and biological evaluation}, journal = {European Journal of Medicinal Chemistry}, volume = {125}, year = {2017}, month = {JAN}, pages = {385{\textendash}399}, type = {Article}, abstract = {

A series of rhodanine incorporated quinoline derivatives were efficiently synthesized using reusable DBU acetate as ionic liquid and evaluated for their in vitro antitubercular activity against Mycobacterium tuberculosis H37Ra (MTB) (ATCC 25177) and Mycobacterium bovis BCG (ATCC 35743) both in active and dormant state. Compounds 3e, 3f, 3g, 3h and 3i exhibited very good antitubercular activity. The active compounds were studied for cytotoxicity against HUVEC, THP-1, macrophages, A549, PANC-1 and HeLa cell lines using modified MTT assay and were found to be noncytotoxic. Inactivity of all these compounds against Gram positive and Gram negative bacteria indicates their specificity towards the MTB. Further, the synthesized compounds have been screened for their in vitro antifungal activity. In addition, the molecular docking studies revealed the binding modes of these compounds in active site of Zmp1 enzyme, which in turn helped to establish a structural basis of inhibition of mycobacteria. The results of present study clearly indicate the identification of some novel, selective and specific inhibitors against MTB that can be explored further for potential antitubercular drug.

}, doi = {10.1016/j.ejmech.2016.09.059}, author = {Subhedar, Dnyaneshwar D. and Shaikh, Mubarak H. and Shingate, Bapurao B. and Nawale, Laxman and Sarkar, Dhiman and Khedkar, Vijay M. and Khan, Firoz A. Kalam and Sangshetti, Jaiprakash N.} } @article {45348, title = {Quantum dots coupled to an oriented two-dimensional crystalline matrix for solar cell application}, journal = {ACS Applied Materials \& Interfaces}, volume = {10}, year = {2018}, month = {NOV}, pages = {39074-39082}, type = {Article}, abstract = {Colloidal quantum dots (QDs) have emerged as promising materials to harness panchromatic solar light, owing to their size-tunable optoelectronic properties. Advancements in surface passivation strategy and processing technique have contributed immensely to their developments in photovoltaic applications. Recently, surface passivation using halometallate ligands was shown to form a protective shell layer, which reduced the structural and energetic disorder in the QD solid. Here, we report lead sulfide (PbS) QDs coupled to an oriented two-dimensionally (2D) confined crystalline matrix by using a halometallate ligand. The QDs undergo surface reconstruction during the ligand treatment process, which leads to change in their shape, size, and axis length. We show that the 2D matrix is a combination of two distinct crystalline layers consisting of a crystalline Pb amine complex and a 2D perovskite layer. The thickness of the matrix layer is modulated further by adjusting counter cations, which results in the enhancement in charge carrier mobility, carrier recombination lifetime, and diffusion length in the QD solid. 2D passivated QDs are implemented to fabricate photovoltaic devices with high power conversion efficiency of 9.1\%.}, doi = {10.1021/acsami.8b15469}, author = {Mandal, Debranjan and Rath, Arup K.} } @article {44376, title = {Quest for novel chemical entities through incorporation of silicon in drug scaffolds}, journal = {Journal of Medicinal Chemistry}, volume = {61}, year = {2018}, month = {MAY}, pages = {3779-3798}, abstract = {In order to optimize a lead molecule for further development, bioisosteric replacements are generally adopted as one of the strategies. Silicon appears to be the right choice as a carbon isostere because of the similarity in chemical properties. Silicon can be strategically introduced in a molecule to modulate its druglike properties, providing medicinal chemists with an unconventional strategy for replacing a carbon atom. Silicon can also be introduced to replace other heteroatoms and can act as a surrogate of functional groups such as olefin and amide as well. The present Perspective focuses on the opportunities that silicon incorporation offers in drug discovery, with an emphasis on case studies where introduction of silicon has created a benefit over its analog. We have tried to highlight all the recent developments in the field and briefly discuss the challenges associated with them.}, doi = {10.1021/acs.jmedchem.7b00718}, author = {Ramesh, Remya and Reddy, D. Srinivasa} } @article {46007, title = {Quantification of niclosamide polymorphic forms - a comparative study by Raman, NIR and MIR using chemometric techniques}, journal = {Talanta}, volume = {199}, year = {2019}, month = {JUL }, pages = {679-688}, type = {Article}, abstract = {

Niclosamide, an anthelmintic drug recently repurposed for its activity against cancer, crystallizes into three solvated forms, two monohydrates (NHa, NHb) and one anhydrous (NAn) form. NAn is sensitive to pseudopolymorphic transformations that affect its dissolution and consequently, its bioavailability. NAn exhibits a polymorphic conversion to metastable monohydrate (NHa) form during high-energy milling in presence of poorly soluble solvents like water. It is hence very important to quantify polymorphic conversion from NAn to NHa, as water is a commonly used solvent during various processing like ball milling and wet granulation. This main objective of the study was to examine the feasibility of Raman, NIR and MIR spectroscopic techniques for identification and quantification of polymorphic forms of niclosamide in binary mixtures and multicomponent mixtures. Calibration models were developed and validated by vibrational spectroscopic techniques in binary mixtures of NAn and NHa and in multicomponent mixtures by chemometric techniques. These techniques were further used to identify and quantify NHa during ball milling, granulation and in presence of other polymorphic forms of niclosamide. Identification and quantification of pseudopolymorphs in binary and multicomponent mixtures with an acceptable recovery of 100.13-102.99\% for Raman and 100.07-101.28\% for NIR with low \% RSD of 2.38-3.12 for both techniques were obtained. The \% NHa determined during ball milling and granulation was similar by NIR and Raman. Raman spectroscopy however showed a greater advantage over other techniques in determining the NHa in presence of NHb due to significant difference in the spectral region of hydrates, when compared to NIR and MIR.

}, keywords = {Ball milling, Granulation, MSC, PLS, Polymorphic conversion, spectroscopy}, issn = {0039-9140}, doi = {10.1016/j.talanta.2019.03.027}, author = {Bhavana, Valmala and Chavan, Rahul B. and Mannava, M. K. Chaitanya and Nangia, Ashwini and Shastri, Nalini R.} } @article {45565, title = {Quantitative comparison of strategies to delay clogging in straight capillaries}, journal = {Chemical Engineering Science}, volume = {199}, year = {2019}, month = {MAY}, pages = {88-99}, type = {Article}, abstract = {It is challenging to achieve non-stop flow of a liquid-solid suspension through small channels as it eventually leads to clogging. This paper presents a quantitative comparison of four different techniques for enhancement of solid handling processes in microchannels of two different diameters. These techniques include dosing of the inert gas phase, dosing of the inert and immiscible liquid phase, and changing the wall wettability and multi-point injection, which, in principle, individually follow different mechanisms to delay clogging. An antisolvent based method for precipitation of salt was used to generate solid particles during flow. Clogging time at various flow rates from all the methods was measured and analysed. Irrespective of the method of delaying clogging, the scaling law of clogging time as a function of residence time was seen to remain unchanged. Among these methods, dosing of an inert, immiscible liquid has been identified as the most effective and robust method to delay clogging while enhancing transport of particles in segmented flow.}, doi = {10.1016/j.ces.2019.01.015}, author = {Pal, S. and Kulkarni, A. A.} } @article {47348, title = {Quantitative understanding of nucleation and growth kinetics of silver nanowires}, journal = {Chemical Engineering Journal}, volume = {414}, year = {2021}, month = {JUN}, pages = {128711}, type = {Article}, abstract = {

We have demonstrated that using polyol synthesis, it is possible to prepare high aspect ratio silver nanowires by controlling the experiments for process related issues which are usually ignored, viz. the overhead space in the batch reactor. It is found that by controlling the presence/absence of NOx gases with refluxing of nitric acid in the batch reactor with an overhead space of 80\% volume, near complete conversion (-99\%) of high aspect ratio NWs (-1000) can be attained. We provide a detailed understanding of other factors assisting in rapid polyol synthesis like temperature, stirring rate, Chloride ion concentration, optimal PVP weight ratios and PVP/AgNO3 ratio that can lead to high aspect ratio NWs. Besides the process parameters and reagent concentration effects, kinetic studies based on our nucleation and R-C Model evaluate the overall reaction rate constants for silver nanowires and the JMAK approach is used to theoretically validate our experimental results of the reactor headspace having strongest effect on the aspect ratios. Our study highlights the importance of various complications in the polyol synthesis, through detailed kinetic modelling and affixes values of temperature, reactor headspace, stirring rate and residence time in order to achieve reproducible synthesis of nanowires with complete conversion along with a method to separate these nanowires.

}, keywords = {Conducting inks, growth, Nucleation, Reaction kinetics, Redox-crystallization, Silver Nanowires}, issn = {1385-8947}, doi = {10.1016/j.cej.2021.128711}, author = {Patil, Suneha and Kate, Prachi R. and Deshpande, Jaydeep B. and Kulkarni, Amol A.} } @article {48740, title = {Quantum dot (Aun/Agn, n=3-8) capped single lipids: interactions and physicochemical properties}, journal = {Physical Chemistry Chemical Physics}, volume = {25}, year = {2023}, month = {AUG}, pages = {22294-22303}, type = {Article}, abstract = {

Realizing the potential of nano-hybrid biomaterials in various applications (nanoprobes to drug delivery), special attention has been devoted towards their synthesis and development. Nonetheless, several questions pertaining to the interface chemistry between the constituent entities (biomolecules and organic/inorganic part) of these hybrids, still remain unresolved. Keeping these unsolved issues in mind, the present theoretical investigation focuses on determining the electronic/physicochemical properties and interactions within gold and silver quantum dot-capped single lipid molecules. Quantum dots of varying sizes and shapes have been chosen and then coupled with lipid molecules (1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC), 1,2-dimyristoyl-sn-glycero-3-phosphoethanolamine (DMPE), 1,2-dimyristoyl-sn-glycero-3-phosphoglycerol, sodium salt (DMPG)), at the choline/glycerol, carboxylate and phosphate site. It has been identified that Au Qds interact strongly as compared to Ag clusters. In addition to the type, the shape and size of the Qd also influences their attachment with lipids. Among various sites, the phosphate site provides a considerably stronger platform for the coupling of Qds. On the other hand, attachment at the choline site leads to significantly lower interaction energies. The trend noted in interaction energies coincides with the structure-electronic property analysis (interatomic bond distances, charge transfer, PO2- stretching frequencies), which further helps in deducing the nature of interactions. The molecular dynamics simulations performed on selected Qd-lipid complexes established that the Qd interacting with lipids at the phosphate site remains fairly stable at room temperature without undergoing fragmentation into individual components. On the other hand, at the choline site, the Qd-to-lipid coupling is unstable and therefore they experience disintegration at 300 K temperature. Additionally, a unique glycerol-to-phosphate site crossover is evidenced, which reaffirms that the phosphate site is selectively preferred by Qds for binding with lipid molecules.

}, issn = {1463-9076}, doi = {10.1039/d3cp01131c}, author = {Maneri, Asma H. H. and Varode, Shruti Suhas and Maibam, Ashakiran and Ranjan, Priyatosh and Krishnamurty, Sailaja and Joshi, Krati} }