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71.
NA Murugan K Aidas J Kongsted Z Rinkevicius H Agren 《Chemistry (Weinheim an der Bergstrasse, Germany)》2012,18(37):11677-11684
Herein, we explore the use of spin-spin coupling constants (SSCCs) in merocyanine (MCYNE) dyes as indicators of polarity. For this purpose, we use Car-Parrinello hybrid quantum mechanics/molecular mechanics (QM/MM) to determine the structures of MCYNE in solvents of different polarity, followed by computations of the SSCCs by using QM/MM linear-response theory. The molecular geometry of MCYNE switches between neutral, cyanine-like, and zwitterionic depending on the polarity of the solvent. This structural variation is clearly reflected in the proton SSCCs in the polymethine backbone, which are highly sensitive to the dielectric nature of the environment; this mechanism can be used as a "polarity indicator" for different microenvironments. This result is highlighted by computing the SSCCs of the MCYNE probe in the cavity of the beta-lactoglobulin protein. The computed SSCCs clearly indicate a non-polar hydrophobic dielectric nature of this cavity. 相似文献
72.
Sadashiva Maralinganadoddi Panchegowda Basappa NanjundaSwamy Shivananju Li Feng Manu Kanjoormana Aryan Sengottuvelan Murugan Prasanna Doddakunche Shivaramu Anilkumar Nirvanappa Chikkagundagal Sethi Gautam Sugahara Kazuyuki Rangappa Kanchugarakoppal Subbegowda 《BMC chemical biology》2012,12(1):1-11
Background
Nef is an HIV-1 accessory protein essential for viral replication and AIDS progression. Nef interacts with a multitude of host cell signaling partners, including members of the Src kinase family. Nef preferentially activates Hck, a Src-family kinase (SFK) strongly expressed in macrophages and other HIV target cells, by binding to its regulatory SH3 domain. Recently, we identified a series of kinase inhibitors that preferentially inhibit Hck in the presence of Nef. These compounds also block Nef-dependent HIV replication, validating the Nef-SFK signaling pathway as an antiretroviral drug target. Our findings also suggested that by binding to the Hck SH3 domain, Nef indirectly affects the conformation of the kinase active site to favor inhibitor association. 相似文献73.
Nair AS Zhu P Babu VJ Yang S Krishnamoorthy T Murugan R Peng S Ramakrishna S 《Langmuir : the ACS journal of surfaces and colloids》2012,28(15):6202-6206
We report the use of highly porous, dense, and anisotropic TiO(2) derived from electrospun TiO(2)-SiO(2) nanostructures through titanate route in dye-sensitized solar cells. The titanate-derived TiO(2) of high surface areas exhibited superior photovoltaic parameters (efficiency > 7%) in comparison to the respective electrospun TiO(2) nanomaterials and commercially available P-25. 相似文献
74.
In order to explore the possibilities of simulating metallochromism by modern molecular modeling, we apply a sequential hybrid quantum-classical approach to a prototype metallochromic system-the Al(3+) ion and pyrimidinedione (PY) dye complex. The complex shows several structural features with relevance for the metallochromism: the PY dye exhibits conformers with dynamical transitions between twisted structures, which are inhibited by the addition of the metal ion leading to planarization and a conformational arrest: the Al(3+) ion behaves like a structure-modifier for both intra and intermolecular degrees of freedom and with respect to the intermolecular solvation shell structure. The sequential approach that we have employed uses DFT/MM molecular dynamics for structure modeling and TDDFT/PCM for property modeling. The computed metallochromic shift between PY and the Al(PY)(3+) complex in DMSO solvent is obtained in excellent agreement with experiment. The results infer optimism for future use of such modeling techniques to design metallochromic indicators. 相似文献
75.
R. Sridarane G. Raje D. Shanmukaraj B. J. Kalaiselvi M. Santhi S. Subramanian S. Mohan B. Palanivel R. Murugan 《Journal of Thermal Analysis and Calorimetry》2004,75(1):169-178
The understanding of molecular level structural information of phosphate glasses is very much essential. The unique microwave-absorbing ability of NaH2PO4·2H2O was found to be very useful for preparing crystal and glassy sodium super ionic conductors (Nasicon's) as a component of batch mixtures. In this work NaPO3 glass was prepared by both conventional melt quench and microwave heating from NaH2PO4·2H2O as a starting material. The structure of NaPO3 glass and their structural evolution upon heating through glass transition were probed by combination of complementary techniques like differential scanning calorimetry (DSC), powder X-ray diffraction (PXRD), Fourier transform infrared (FT-IR) and thermo-Raman spectroscopy.This revised version was published online in November 2005 with corrections to the Cover Date. 相似文献
76.
An efficient and practical synthesis of dissymmetrical ethers of 4-nitrocatechol from 5-nitrosalicyladehyde and 2-hydroxy-5-nitroacetophenone via Baeyer–Villiger oxidation is described. These dissymmetrical ethers are useful in the synthesis of various coccidiostats and other important pharmaceutical intermediates. 相似文献
77.
Katritzky AR Scriven EF Majumder S Akhmedova RG Vakulenko AV Akhmedov NG Murugan R Abboud KA 《Organic & biomolecular chemistry》2005,3(3):538-541
Nitration of pyridines 1a-o with nitric acid in trifluoroacetic anhydride, gave the corresponding 3-nitropyridines 6a-n in yields of 10-83%. 相似文献
78.
Banupriya Cinnasamy Srinivasan Krishnan Rajasekar Aruliah Murugan Kadarkarai Giovanni Benelli Dinakaran Kannaiyan 《中国化学快报》2017,28(7):1399-1405
Nowadays, the rapid and effective detection of low doses of heavy metal pollutants in contaminated water is a timely challenge in environmental pollution research. In this study, a rapid and highly sensitive assay for the detection of Hg~(2+)based on quenching of metal-enhanced fluorescence of rhodamine B(RB)has been fabricated. RB and silver nanoparticle were incorporated into the mesoporous siliceous framework spin cast on a quartz glass through post-synthetic incorporation method. The morphology and crystallinity of mesoporous structure and Ag nanoparticle were characterized by transmission electron microscopy and X-ray diffraction analyses. Photoluminescence assays on the hybrid thin film of RB-Ag-SBA15 showed a high enhancement when compared to the intensity of silver free SBA15-RB in the wavelength of 575 nm. The fluorescence of RB-Ag-SBA15 thin film decreased gradually with the increase in the concentration of Hg~(2+)and the detection limits were 10.54 nmol/L. Furthermore, the fluorescence intensity increased linearly with the concentration of Hg~(2+)in the range from 1.0 ? 10à8mol/L to10 ? 10à8mol/L, with a response time of a few seconds. In addition, this system offers a high selectivity over interfering cations such as Cd~(2+) and Pb~(2+). Overall, we have developed an optical assay having a wellordered mesoporous SBA15 containing Ag-RBfor selective detection of Hg~(2+)in aqueous solution. The scheme combines the advantages of specific binding interactions between Hg~(2+)and RB molecule and optical emission properties of RB. The method is suitable for a single-shot and irreversible analytical assay in a quartz glass/microtiter plate. 相似文献
79.
N. Janani S. Ramakumar L. Dhivya C. Deviannapoorani K. Saranya Ramaswamy Murugan 《Ionics》2011,17(7):575-580
Polycrystalline cubic Li7La3Zr2O12 (LLZ) with garnet-related type structure has been synthesized at 700 °C by modified sol–gel processes using citric acid as
organic complexing agent and butan-1-ol or propan-2-ol as surface active agent. Thermal analysis (thermogravimetric/differential
thermal analysis) indicated that the gel must be annealed at around 700 °C to completely remove the organic solvent. X-ray
powder diffraction, X-ray fluorescence, and scanning electron microscopic investigations revealed that Al may not be essential
to form cubic-phase LLZ; however, the addition of Al2O3 led to enhanced sintering of LLZ. 相似文献
80.
Two multiwalled carbon nanotube hybrids have been prepared: (a) multiwalled carbon nanotubes (MWCNTs) functionalized with amphiphilic poly(propyleneimine) dendrimer (APPI), viz. MWCNTs-APPI, and (b) silver nanoparticles (AgNPs)-deposited multiwalled carbon nanotubes functionalized with an amphiphilic poly(propyleneimine) dendrimer (MWCNTs-APPI-AgNPs). The degree of covalent functionalization of APPI in MWCNTs and deposition of AgNPs in MWCNTs-APPI were examined by Fourier transform infrared spectroscopy, zeta potential, scanning and high-resolution transmission electron microscopy, energy-dispersive spectroscopy, thermogravimetric analysis, and Raman spectroscopy. The amount of APPI functionalized on MWCNTs determined by thermal gravimetric analysis was about 67% which enables an effective dispersability in aqueous and organic solvents without sonication and these solutions were stable for 6 months without undergoing aggregation of MWCNTs. The electronic properties of the hybrid materials were not altered drastically as verified by the Raman studies. The antimicrobial activities of MWCNTs-APPI and MWCNTs-APPI-AgNPs against three different bacteria, viz. Bacillus subtilis, Staphylococcus aureus, and Escheriachia coli illustrated excellent activity. 相似文献