A Hirshfeld surface analysis, synthesis, structure and characterization of a new Ni(II) diamagnetic complex with the bidentate ligand homopiperazine Fulltext Access 39 Pages 2017
Quantum chemical modeling of new derivatives of (E,E)-azomethines: Synthesis, spectroscopic (FT-IR, UV/Vis, polarization) and thermophysical investigations Fulltext Access 39 Pages 2017
Interactions between epinastine and human serum albumin: Investigation by fluorescence, UV-vis, FT-IR, CD, lifetime measurement and molecular docking Fulltext Access 39 Pages 2017
4D cardiac imaging at clinical 3.0Â T provides accurate assessment of murine myocardial function and viability Fulltext Access 39 Pages 2017
Synthesis, characterization, crystal structure, DNA/BSA binding ability and antibacterial activity of asymmetric europium complex based on 1,10- phenanthroline Fulltext Access 39 Pages 2017
Synthesis, spectroscopic (FT-IR, FT-Raman, NMR, UV-Visible), Fukui function, antimicrobial and molecular docking study of (E)-1-(3-bromobenzylidene)semicarbazide by DFT method Fulltext Access 39 Pages 2017
Octahedral Ni(II) complex with new NNO donor Schiff base ligand: Synthesis, structure and Hirshfeld surface Fulltext Access 39 Pages 2017
Synthesis, XRD single crystal structure analysis, vibrational spectral analysis, molecular dynamics and molecular docking studies of 2-(3-methoxy-4-hydroxyphenyl) benzothiazole Fulltext Access 39 Pages 2017
Thiobiuret based Ni(II) and Co(III) complexes: Synthesis, molecular structures and DFT studies Fulltext Access 39 Pages 2017
Experimental FTIR and FT-Raman and theoretical studies on the molecular structures of monomer and dimer of 3-thiopheneacrylic acid Fulltext Access 39 Pages 2017
Structural and spectral analysis of 3-metoxytyramine, an important metabolite of dopamine Fulltext Access 39 Pages 2017
Spectroscopic characterization and biological studies in vitro of a new silver complex with furosemide: Prospective of application as an antimicrobial agent Fulltext Access 39 Pages 2017
Interaction of residue tetracycline hydrochloride in milk with β-galactosidase protein by multi-spectrum methods and molecular docking Fulltext Access 39 Pages 2017
Pharmacophore modeling and conformational analysis in the gas phase and in aqueous solution of regioisomeric melatonin analogs. A theoretical and experimental study Fulltext Access 39 Pages 2017
Synthesis and structure of 1,3-dimethyl-5-(p-sulfonamide-phenylazo)-6-aminouracil and its Ni(II) complex: Topological insights and investigation for noncovalent interactions Fulltext Access 39 Pages 2017
Spectroscopic (FT-IR,1H and 13C NMR) characterization and density functional theory calculations for (Z)-5-(4-nitrobenzyliden)-3-N(2-ethoxyphenyl)-2-thioxo-thiazolidin-4-one (ARNO) Fulltext Access 39 Pages 2017
Synthesis, structures, spectral properties and DFT quantum chemical calculations of (E)-4-(((4-propylphenyl)imino)methyl)phenol and (E)-4-((2-tolylimino)methyl)phenol; their corrosion inhibition studies of mild steel in aqueous HCl Fulltext Access 39 Pages 2017
Synthesis, X-ray single crystal structure, likelihood of occurrence of intermolecular contacts, spectroscopic investigation and DFT quantum chemical calculations of zwitterionic complex: 1-Ethylpiperaziniumtrichlorozincate (II) Fulltext Access 39 Pages 2017
Spectroscopic investigations (FT-IR & FT-Raman) and molecular docking analysis of 6-[1-methyl-4-nitro-1H-imidazol-5-yl) sulfonyl]-7H-purine Fulltext Access 40 Pages 2017
Synthesis and characterisation of new Schiff base monomers containing N-(alkyl and phenyl) pyrrole moieties Fulltext Access 40 Pages 2017
Synthesis of iron oxides nanoparticles with very high saturation magnetization form TEA-Fe(III) complex via electrochemical deposition for supercapacitor applications Fulltext Access 40 Pages 2017
An insight into the structure, vibrations, electronic and reactivity properties of the tautomers 1-(diaminomethylene)thiourea and 2-imino-4-thiobiuret Fulltext Access 40 Pages 2017
Spectroscopic and molecular docking studies on N,N-di-tert-butoxycarbonyl (Boc)-2-amino pyridine: A potential bioactive agent for lung cancer treatment Fulltext Access 40 Pages 2017
Crystallographic, spectroscopic (FTIR and NMR) and quantum computational calculation studies on bis(2-methoxy-4-((E)-prop-1-enyl)phenyl)oxalate Fulltext Access 40 Pages 2017
Structural studies of influenza virus RNPs by electron microscopy indicate molecular contortions within NP supra-structures Fulltext Access 40 Pages 2017
Synthesis, structure, spectroscopic properties and DFT studies on some 7-hydroxy-4-methyl-8-(arylazo)-2H-1-benzopyran-2-one and their complexes with some divalent transition metal ions Fulltext Access 40 Pages 2017
Structural, absorption, and molecular properties of o,o'-dihydroxyazo resorcinol dyes bearing an acryloyloxy group Fulltext Access 40 Pages 2017
Supramolecular architecture of 5-bromo-7-methoxy-1-methyl-1H-benzoimidazole.3H2O: Synthesis, spectroscopic investigations, DFT computation, MD simulations and docking studies Fulltext Access 40 Pages 2017
Study on the interaction of tussilagone with human serum albumin (HSA) by spectroscopic and molecular docking techniques Fulltext Access 40 Pages 2017
Synthesis, spectroscopic, antimicrobial, XRD, fluorescence of new Ni(II), Cd(II), Hg(II) and U(VI) complexes with 1-(2-furylmethylene)-N-(3-phenylallylidene)methanamine Schiff base Fulltext Access 40 Pages 2017
Plant NF-Y transcription factors: Key players in plant-microbe interactions, root development and adaptation to stress Fulltext Access 40 Pages 2017
Effects of RF pulse profile and intra-voxel phase dispersion on MR fingerprinting with balanced SSFP readout Fulltext Access 40 Pages 2017
Guar gum as efficient non-toxic inhibitor of carbon steel corrosion in phosphoric acid medium: Electrochemical, surface, DFT and MD simulations studies Fulltext Access 40 Pages 2017
Crystal structure, Hirshfeld surface analysis, vibrational, thermal behavior and UV spectroscopy of (2,6-diaminopyridinium) dihydrogen arsenate Fulltext Access 40 Pages 2017
Dipole moment and solvatochromism of benzoic acid liquid crystals: Tuning the dipole moment and molecular orbital energies by substituted Au under external electric field Fulltext Access 40 Pages 2017
Multimorphologies of hydrochloride polyaniline synthesized by conventional and interfacial polymerization Fulltext Access 41 Pages 2017
Structure and electrochemistry of proteins harboring iron-sulfur clusters of different nuclearities. Part I. [4Fe-4S]Â +Â [2Fe-2S] iron-sulfur proteins Fulltext Access 41 Pages 2017
The influence of heat treatment on the semi-crystalline structure of polyaniline Emeraldine-salt form Fulltext Access 41 Pages 2017
Spectroscopic (FT-IR, FT-Raman, UV-Vis) analysis, conformational, HOMO-LUMO, NBO and NLO calculations on monomeric and dimeric structures of 4-pyridazinecarboxylic acid by HF and DFT methods Fulltext Access 41 Pages 2017
Supramolecular architecture based on [Fe(CN)6]3â metallotectons and melaminium synthons Fulltext Access 41 Pages 2017
Crystal structures reveal a new and novel FoxO1 binding site within the human glucose-6-phosphatase catalytic subunit 1 gene promoter Fulltext Access 41 Pages 2017
Detailed molecular, structural and spectral studies of bimetallic salt, [Ni(L)][CoCl4] where LÂ =Â 3,7-bis(2-aminoethyl)-1,3,5,7-tetraazabicyclo(3.3.1)nonane Fulltext Access 41 Pages 2017
Synthesis, X-ray crystal structure, photo luminescent property, antimicrobial activities and DFT computational study of Zn(II) coordination polymer derived from multisite N,O donor Schiff base ligand (H2L1) Fulltext Access 41 Pages 2017
Supramolecular architectures in luminescent Zn(II) and Cd(II) complexes containing imidazole derivatives: Crystal structures, vibrational and thermal properties, Hirshfeld surface analysis and electrostatic potentials Fulltext Access 41 Pages 2017
Molecular structure and vibrational properties of pyramidal MPc+ phthalocyanine cation in InPcI and LuPc(OAc) complexes Fulltext Access 41 Pages 2017
Improved performance of prostate DCE-MRI using a 32-coil vs. 12-coil receiver array Fulltext Access 41 Pages 2017
Synthesis, molecular structure, spectral analysis, and biological activity of new malonamide derivatives as α-glucosidase inhibitors Fulltext Access 41 Pages 2017
Structural characterization, surface characteristics and non covalent interactions of a heterocyclic Schiff base: Evaluation of antioxidant potential by UV-visible spectroscopy and DFT Fulltext Access 41 Pages 2017
Spectra, electronic structure and molecular docking investigations on 3-(phenyl(p-tolylamino)methyl)naphthalen-2-ol - An experimental and computational approach Fulltext Access 41 Pages 2017
When transcription goes on Holliday: Double Holliday junctions block RNA polymerase II transcription in vitro Fulltext Access 41 Pages 2017
Therapeutic potentials of mesenchymal stem cells on the renal cortex of experimentally induced hypertensive albino rats: Relevant role of Nrf2 Fulltext Access 41 Pages 2017
Mono azo dyes derived from 5-nitroanthranilic acid: Synthesis, absorption properties and DFT calculations Fulltext Access 42 Pages 2017
A comparative QSAR analysis and molecular docking studies of phenyl piperidine derivatives as potent dual NK1R antagonists/serotonin transporter (SERT) inhibitors Fulltext Access 42 Pages 2017
Experimental and theoretical study on the molecular structure, covalent and non-covalent interactions of 2,4-dinitrodiphenylamine: X-ray diffraction and QTAIM approach Fulltext Access 42 Pages 2017
Synthesis, molecular structure and vibrational analysis of D-D-A based carbazole decorated phenothiazine-3-carbaldehyde: Experimental (FT-IR, UV and NMR) and density functional theory (DFT) calculations Fulltext Access 42 Pages 2017
Synthesis, spectroscopic (FT-IR, FT-Raman, NMR, UV-Visible), first order hyperpolarizability, NBO and molecular docking study of (E)-1-(4-bromobenzylidene)semicarbazide Fulltext Access 42 Pages 2017
New silver(I) complex with diazafluorene based ligand: Synthesis, characterization, investigation of in vitro DNA binding and antimicrobial studies Fulltext Access 42 Pages 2017
Synthesis, spectroscopic, molecular structure, antioxidant, antimicrobial and antitumor behavior of Mn(II), Co(II), Ni(II), Cu(II) and Zn(II) complexes of O2N type tridentate chromone-2-carboxaldehyde Schiff's base ligand Fulltext Access 42 Pages 2017
Free breathing whole-heart 3D CINE MRI with self-gated Cartesian trajectory Fulltext Access 42 Pages 2017
Synthesis, crystal structure, Hirshfeld surface analysis, spectroscopic characterization, reactivity study by DFT and MD approaches and molecular docking study of a novel chalcone derivative Fulltext Access 42 Pages 2017
Computational model for vitamin D deficiency using hair mineral analysis Fulltext Access 42 Pages 2017
Quantum chemical calculation (RDG) of molecular structural evaluation, Hirshfeld, DSSC and docking studies of 4-nitrophenylacetic acid Fulltext Access 42 Pages 2017
New fluorescent azo-Schiff base Cu(II) and Zn(II) metal chelates; spectral, structural, electrochemical, photoluminescence and computational studies Fulltext Access 42 Pages 2017
Protonation of calix[4]arene-(2,3-naphthylene-crown-6,crown-6): Experimental and theoretical study Fulltext Access 42 Pages 2017
Co(II), Ni(II), Cu(II) and Zn(II) complexes of tridentate ONO donor Schiff base ligand: Synthesis, characterization, thermal, non-isothermal kinetics and DFT calculations Fulltext Access 42 Pages 2017
Synthesis, XRD crystal structure, spectroscopic characterization, local reactive properties using DFT and molecular dynamics simulations and molecular docking study of (E)-1-(4-bromophenyl)-3-(4-(trifluoromethoxy)phenyl)prop-2-en-1-one Fulltext Access 43 Pages 2017
Spectroscopic investigations (FT-IR, UV, 1H and 13C NMR) and DFT/TD-DFT calculations of potential analgesic drug 2-[2-(dimethylamino)ethyl]-6-methoxy-4-(pyridin-2-yl)-1(2H)-phthalazinone Fulltext Access 43 Pages 2017
Synthesis, structural analyses and antimicrobial activity of the water soluble 1D coordination polymer [Ag(3-aminopyridine)]ClO4 Fulltext Access 43 Pages 2017
Crystal structures of an archaeal thymidylate kinase from Sulfolobus tokodaii provide insights into the role of a conserved active site Arginine residue Fulltext Access 43 Pages 2017
Syntheses, characterization, superoxide dismutase, antimicrobial, crystal structure and molecular studies of copper (II) and nickel (II) complexes with 2-((E)-(2, 4-dibromophenylimino) methyl)-4-bromophenol as Schiff base ligand Fulltext Access 43 Pages 2017
Impact of Mg2+ ion incorporation on the phase development of ZrO2-type solid solutions and their application in the catalytic oxidation of carbon monoxide Fulltext Access 43 Pages 2017
Crystal structure, DFT study, hirshfeld surface and PIXEL energy calculations of benzimidazolium and hexadecylaminium hydrogen maleate salts Fulltext Access 43 Pages 2017
Spectroscopic investigation, vibrational assignments, Fukui functions, HOMO-LUMO, MEP and molecular docking evaluation of 4 - [(3, 4 - dichlorophenyl) amino] 2 - methylidene 4 - oxo butanoic acid by DFT method Fulltext Access 43 Pages 2017
Theoretical, spectroscopic and antioxidant activity studies on (E)-2-[(2-fluorophenylimino)methyl]-4-hydroxyphenol and (E)-2-[(3-fluorophenylimino)methyl]-4-hydroxyphenol compounds Fulltext Access 43 Pages 2017
Structural, spectroscopic (FT-IR, NMR, UV-visible), nonlinear optical (NLO), cytotoxic and molecular docking studies of 4-nitro-isonitrosoacetophenone (ninapH) by DFT method Fulltext Access 44 Pages 2017
Human mesenchymal stem cells secrete hyaluronan-coated extracellular vesicles Fulltext Access 44 Pages 2017
Identification of effective DNA barcodes for Triticum plants through chloroplast genome-wide analysis Fulltext Access 44 Pages 2017
Study of vibrational spectra and hydrogen bonding network in dimeric and tetrameric model of ampicillin using DFT and AIM approach Fulltext Access 44 Pages 2017
Mediator, SWI/SNF and SAGA complexes regulate Yap8-dependent transcriptional activation of ACR2 in response to arsenate Fulltext Access 44 Pages 2017
Synthesis, crystal structure, DFT calculation and DNA binding studies of new water-soluble derivatives of dppz Fulltext Access 44 Pages 2017
CELF1 preferentially binds to exon-intron boundary and regulates alternative splicing in HeLa cells Fulltext Access 44 Pages 2017
Diversity, expansion, and evolutionary novelty of plant DNA-binding transcription factor families Fulltext Access 44 Pages 2017
A non-iterative multi-scale approach for intensity inhomogeneity correction in MRI Fulltext Access 44 Pages 2017
Pd(II) and Pt(II) complexes of α-keto stabilized sulfur ylide: Synthesis, structural, theoretical and catalytic activity studies Fulltext Access 44 Pages 2017
Reliability of the depth-dependent high-resolution BOLD hemodynamic response in human visual cortex and vicinity Fulltext Access 44 Pages 2017
Spectroscopic, quantum mechanical and molecular docking studies of a new benzoxazole compound with an oxidoreductase enzyme and DNA Fulltext Access 44 Pages 2017
DFT and PCM-TD-DFT investigation of the electronic structures and spectra of 5-(3-phenyl-2-propenylidene)-2-thioxo-4-thiazolidinone derivatives Fulltext Access 44 Pages 2017
Structural and spectroscopic investigation on antioxidant dipeptide, l-Methionyl-l-Serine: A combined experimental and DFT study Fulltext Access 44 Pages 2017
Structural variety in copper(II) complexes of 3-formylchromone: Synthesis, spectral, thermal, molecular modeling and biological studies Fulltext Access 45 Pages 2017
Comparative analysis of amino acid composition in the active site of nirk gene encoding copper-containing nitrite reductase (CuNiR) in bacterial spp. Fulltext Access 45 Pages 2017
3D-QSAR and virtual screening studies of thiazolidine-2,4-dione analogs: Validation of experimental inhibitory potencies towards PIM-1 kinase Fulltext Access 45 Pages 2017
A combined experimental and theoretical DFT (B3LYP, CAM-B3LYP and M06-2X) study on electronic structure, hydrogen bonding, solvent effects and spectral features of methyl 1H-indol-5-carboxylate Fulltext Access 45 Pages 2017
A Hirshfeld surface analysis, crystal and geometry-optimized structure, and solid state NMR studies of two novel α-hydroxyphosphonates C17H21O4P (I) and C19H25O4P(II) Fulltext Access 45 Pages 2017
Spectroscopic studies and thermal analysis of mononuclear metal complexes with moxifloxacin and 2,2â²-bipyridine and their effects on acute lung injury induced by hydrochloric acid in rats Fulltext Access 45 Pages 2017
Spectroscopic, DNA binding ability, biological activity, DFT calculations and non linear optical properties (NLO) of novel Co(II), Cu(II), Zn(II), Cd(II) and Hg(II) complexes with ONS Schiff base Fulltext Access 45 Pages 2017
Spectral studies, thermal investigation and biological activity of some metal complexes derived from (E)-Nâ²-(1-(4-aminophenyl)ethylidene)morpholine-4-carbothiohydrazide Fulltext Access 45 Pages 2017
Synthesis, growth, physicochemical properties and DFT calculations of 2-naphthol substituted Mannich base 1-(morpholino(phenyl) methyl) naphthalen-2-ol: A non linear optical single crystal Fulltext Access 45 Pages 2017
Vibrational spectroscopic analysis of cyanopyrazine-2-carboxamide derivatives and investigation of their reactive properties by DFT calculations and molecular dynamics simulations Fulltext Access 45 Pages 2017