Phylogenetic analysis predicts structural divergence for proteobacterial ClpC proteins Fulltext Access 43 Pages 2018
Bone morphogenetic protein signaling through ACVR1 and BMPR1A negatively regulates bone mass along with alterations in bone composition Fulltext Access 43 Pages 2018
Antioxidant activity of selenenamide-based mimic as a function of the aromatic thiols nucleophilicity, a DFT-SAPE model Fulltext Access 43 Pages 2018
Coloured Hybrid Petri Nets: An adaptable modelling approach for multi-scale biological networks Fulltext Access 43 Pages 2018
Spectroscopic, DFT, optical band gap, powder X-ray diffraction and bleomycin-dependant DNA studies of Co(II), Ni(II) and Cu(II) complexes derived from macrocyclic Schiff base Fulltext Access 43 Pages 2018
4D flow MRI for the analysis of celiac trunk and mesenteric artery stenoses Fulltext Access 43 Pages 2018
Spectroscopic investigations on La3+, Pr3+, Nd3+ and Gd3+ complexes with a multidentate ligating system: Luminescence properties and biological activities Fulltext Access 44 Pages 2018
Physico-chemical characterization, Hirshfeld surface analysis and opto-electric properties of a new hybrid material: Tris (2-amino-5-chloropyridinium) hexachlorobismuthate(III) Fulltext Access 44 Pages 2018
The impaired proteases and anti-proteases balance in Idiopathic Pulmonary Fibrosis Fulltext Access 44 Pages 2018
Synthesis, stereochemistry, crystal structure, docking study and biological evaluation of some new N-benzylpiperidin-4-ones Fulltext Access 44 Pages 2018
Regional cardiac function analysis from tagged MRI images. Comparison of techniques: Harmonic-Phase (HARP) versus Sinusoidal-Modeling (SinMod) analysis Fulltext Access 44 Pages 2018
The analysis of subtle internal communications through mutation studies in periplasmic metal uptake protein CLas-ZnuA2 Fulltext Access 44 Pages 2018
Crystal growth, spectroscopic, DFT computational and third harmonic generation studies of nicotinic acid Fulltext Access 44 Pages 2018
Visible-light induced anti-bacterial and self-cleaning waterborne polyacrylic coating modified with TiO2/polypyrrole nanocomposite; preparation and characterization Fulltext Access 44 Pages 2018
Synthesis, X-ray diffraction method, spectroscopic characterization (FT-IR, 1H and 13C NMR), antimicrobial activity, Hirshfeld surface analysis and DFT computations of novel sulfonamide derivatives Fulltext Access 44 Pages 2018
Understanding of the interactions of ctDNA with an antioxidant flavone analog: Exploring the utility of the small molecule as fluorescent probe for biomacromolecule Fulltext Access 45 Pages 2018
Syntheses, spectroscopic characterization, SOD-like properties and antibacterial activities of dimer copper (II) and nickel (II) complexes based on imine ligands containing 2-aminothiophenol moiety: X-ray crystal structure determination of disulfide Schif Fulltext Access 45 Pages 2018
Synthesis, spectroscopic characterization and in vitro cytotoxicities of new organometallic palladium complexes with biologically active β-diketones; Biological evaluation probing of the interaction mechanism with DNA/Protein and molecular docking Fulltext Access 45 Pages 2018
Synthesis, crystal structure and characterization of a new organic-inorganic hybrid material 4-(ammonium methyl) pipyridinium hexachloro stanate (II) trihydrate Fulltext Access 45 Pages 2018
Molecular docking, Hirshfeld surface, structural, spectroscopic, electronic, NLO and thermodynamic analyses on novel hybrid compounds containing pyrazole and coumarin cores Fulltext Access 45 Pages 2018
Egr-1 transactivates WNT5A gene expression to inhibit glucose-induced β-cell proliferation Fulltext Access 45 Pages 2018
Ionic stress induces fusion of mitochondria to 3-D networks: An electron tomography study Fulltext Access 45 Pages 2018
Naphtyl- and pyrenyl-flavylium dyads: Synthesis, DFT and optical properties Fulltext Access 45 Pages 2018
Combined QSAR, molecular docking and molecular dynamics study on new Acetylcholinesterase and Butyrylcholinesterase inhibitors Fulltext Access 45 Pages 2018
Synthesis, structural characterization and theoretical studies of a new Schiff base 4-(((3-(tert-Butyl)-(1-phenyl)pyrazol-5-yl) imino)methyl)phenol Fulltext Access 45 Pages 2018
The acidic pH-induced structural changes in apo-CP43 by spectral methodologies and molecular dynamics simulations Fulltext Access 45 Pages 2018
Methylene blue removal using modified celery (Apium graveolens) as a low-cost biosorbent in batch mode: Kinetic, equilibrium, and thermodynamic studies Fulltext Access 45 Pages 2018
Synthesis, X-ray structure and topology (AIM and Hirshfeld) analyses of the new square planar [Ag(pyridine-2-aldoxime)2]ClO4 complex; A comparative study with its nitrato analogue Fulltext Access 45 Pages 2018
Vibrational and electronic absorption spectroscopic profiling, natural hybrid orbital, charge transfer, electron localization function and molecular docking analysis on 3-amino-3-(2-nitrophenyl) propionic acid Fulltext Access 46 Pages 2018
Development of a robust diffusion-MR elastography (dMRE) technique to mitigate intravoxel phase dispersion Fulltext Access 46 Pages 2018
DFT/TD-DFT calculations, spectroscopic characterizations (FTIR, NMR, UV-vis), molecular docking and enzyme inhibition study of 7-benzoyloxycoumarin Fulltext Access 46 Pages 2018
Synthesis, spectroscopic characterization, first order nonlinear optical properties and DFT calculations of novel Mn(II), Co(II), Ni(II), Cu(II) and Zn(II) complexes with 1,3-diphenyl-4-phenylazo-5-pyrazolone ligand Fulltext Access 46 Pages 2018
Conformational analysis, spectroscopic, structure-activity relations and quantum chemical simulation studies of 4-(trifluoromethyl)benzylamine Fulltext Access 46 Pages 2018
Investigation on 1-Acetyl-4-(4-hydroxyphenyl) piperazine an anti-fungal drug by spectroscopic, quantum chemical computations and molecular docking studies Fulltext Access 46 Pages 2018
Comparison of fat suppression capability for chest MR imaging with Dixon, SPAIR and STIR techniques at 3 Tesla MR system Fulltext Access 47 Pages 2018
Synthesis, spectroscopic, computational (DFT/B3LYP), AChE inhibition and antioxidant studies of imidazole derivative Fulltext Access 47 Pages 2018
The structural and spectroscopic investigation of 2-chloro-3-methylquinoline by DFT method and UV-Vis, NMR and vibrational spectral techniques combined with molecular docking analysis Fulltext Access 47 Pages 2018
Solvatochromism, thermochromism and density functional theory studies of Copper(II) complexes containing hemilabile tetradentate ligand Fulltext Access 47 Pages 2018
In silico structure prediction and inhibition mechanism studies of AtHDA14 as revealed by homology modeling, docking, molecular dynamics simulation Fulltext Access 47 Pages 2018
Oxovanadium(IV), cerium(III), thorium(IV) and dioxouranium(VI) complexes of 1-ethyl-4-hydroxy-3-(nitroacetyl)quinolin-2(1H)-one: Synthesis, spectral, thermal, fluorescence, DFT calculations, antimicrobial and antitumor studies Fulltext Access 47 Pages 2018
Experimental and theoretical mass spectrometric quantification of diffusion parameters and 3D structural determination of ions of L-tryptophyl-l-tryptophan in electrospray ionization conditions in positive operation mode Fulltext Access 47 Pages 2018
Spectral investigations and DFT studies of 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione (caffeine) interaction and recognition by single amino acid derived self-assembled nanostructures Fulltext Access 48 Pages 2018
The synthesis and the spectroscopic, thermal, and structural properties of the M2[(fumarate)Ni(CN)4]·2(1,4-Dioxane) clathrate (M = Co, Ni, Cd and Hg) Fulltext Access 48 Pages 2018
Hydrogen bonded 1D-3D supramolecular structures from Benzylamine and organic acidic components Fulltext Access 48 Pages 2018
Structure, spectroscopic analyses (FT-IR and NMR), vibrational study, chemical reactivity and molecular docking study on 3,3'-((4-(trifluoromethyl)phenyl)methylene)bis(2-hydroxynaphthalene-1,4-dione), a promising anticancerous bis-lawsone derivative Fulltext Access 48 Pages 2018
A critical study of crystal structure, N-H---Br interaction, effect of charge transfer on third-order nonlinear optical properties and optical limiting behaviour of a new crystal: (4-Methoxyphenyl) methanaminium bromide Fulltext Access 48 Pages 2018
Idiopathic pulmonary fibrosis: Epithelial-mesenchymal interactions and emerging therapeutic targets Fulltext Access 48 Pages 2018
Early onset of disc degeneration in SM/J mice is associated with changes in ion transport systems and fibrotic events Fulltext Access 48 Pages 2018
Molecular docking, vibrational, structural, electronic and optical studies of {4 - (2, 6) dichlorophenyl amino 2 - methylidene 4 - oxobutanoic acid and 4- (2, 5)} dichlorophenyl amino 2 - methylidene 4 - oxobutanoic acid - A comparative study Fulltext Access 49 Pages 2018
Spectroscopic profiling (FT-IR, FT-Raman, NMR and UV-Vis), autoxidation mechanism (H-BDE) and molecular docking investigation of 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine by DFT/TD-DFT and molecular dynamics: A potential SSRI drug Fulltext Access 49 Pages 2018
Design, structural investigation and physicochemical properties of benzotriazolium m-nitrophthalate monohydrate single crystals Fulltext Access 49 Pages 2018
Crystal structure, quantum mechanical investigation, IR and NMR spectroscopy of two new organic perchlorates: (C6H18N3)·(ClO4)3H2O (I) and (C9H11N2)·ClO4(II) Fulltext Access 50 Pages 2018
Synthesis and characterization of p-xylylenediaminium bis(nitrate). Effects of the coordination modes of nitrate groups on their structural and vibrational properties Fulltext Access 50 Pages 2018
Synthesis, crystal structure, spectroscopic characterization, docking simulation and density functional studies of 1-(3,4-dimethoxyphenyl) -3-(4-flurophenyl)-propan-1-one Fulltext Access 50 Pages 2018
Electronic and vibrational spectroscopic (FT-IR and FT-Raman) investigation using ab initio (HF) and DFT (B3LYP and B3PW91) and HOMO/LUMO/MEP analysis on the structure of l-serine methyl ester hydrogen chloride Fulltext Access 50 Pages 2018
Synthesis, spectroscopic, structural characterization, thermal analysis, kinetics, biological evaluation of non-steroidal anti-inflammatory drug diclofenac zirconium (IV) solvates (L) (Lâ¯=â¯H2O, DMF, Py and Et3N) Fulltext Access 50 Pages 2018
Structural exploration for the refinement of anticancer matrix metalloproteinase-2 inhibitor designing approaches through robust validated multi-QSARs Fulltext Access 51 Pages 2018
Synthesis, spectroscopic analyses (FT-IR and NMR), vibrational study, chemical reactivity and molecular docking study and anti-tubercular activity of condensed oxadiazole and pyrazine derivatives Fulltext Access 51 Pages 2018
An experimental and theoretical investigation of the electronic structure and photoelectrical properties of 1, 4-diacetoxy-2-methylnaphthalene for DSSC application Fulltext Access 51 Pages 2018
Supramolecular salts of 5,7-dimethyl-1,8-naphthyridine-2-amine and acids through classical H-Bonds and other intermolecular interactions Fulltext Access 52 Pages 2018
Herpesvirus-encoded microRNAs detected in human gingiva alter host cell transcriptome and regulate viral infection Fulltext Access 52 Pages 2018
Coordination of N,O-donor appended Schiff base ligand (H2L1) towards Zinc(II) in presence of pseudohalides: Syntheses, crystal structures, photoluminescence, antimicrobial activities and Hirshfeld surfaces Fulltext Access 52 Pages 2018
Synthesis, spectral, photoluminescence, DFT studies and bioassay of new Fe(III), Co(II), Ni(II), Cu(II) and Zn(II) complexes of 1-ethyl-4-hydroxy-3-(nitroacetyl) quinolin-2(1H)-one Fulltext Access 53 Pages 2018
X-ray crystal structure, Hirshfeld surface analysis, thermal stability and photophysical properties of some symmetrical trans-α,αâ²-bis(diphenylphosphoryl)- and α,αâ²-bis(diphenylphosphorothioyl)cycloalkanones Fulltext Access 53 Pages 2018
Suppression of gluconeogenic gene transcription by SIK1-induced ubiquitination and degradation of CRTC1 Fulltext Access 53 Pages 2018
Rpb5 modulates the RNA polymerase II transition from initiation to elongation by influencing Spt5 association and backtracking Fulltext Access 53 Pages 2018
Energy profile, spectroscopic (FT-IR, FT-Raman and FT-NMR) and DFT studies of 4-bromoisophthalic acid Fulltext Access 54 Pages 2018
Optical, Fluorescence with quantum analysis of hydrazine (1, 3- Dinitro Phenyl) by DFT and Ab initio approach Fulltext Access 54 Pages 2018
Infrared spectra and other properties predictions of 5-amino-3-methyl-4-isoxazolecarbohydrazide with electric field simulation using CPC model Fulltext Access 54 Pages 2018
Comparison of 3D cellular imaging techniques based on scanned electron probes: Serial block face SEM vs. Axial bright-field STEM tomography Fulltext Access 54 Pages 2018
Synthesis, characterization, stereochemistry and biological investigation of certain N-dichloroacetyl-bis(2-chlorophenyl)piperidin-4-ones Fulltext Access 56 Pages 2018
Molecular structure, vibrational spectra, NMR, UV, NBO, NLO, HOMO-LUMO and molecular docking of 2-(4, 6-dimethyl-1-benzofuran-3-yl) acetic acid (2DBAA): Experimental and theoretical approach Fulltext Access 56 Pages 2018
Effect of methoxy group on NLOphoric properties of fluorescent 7-arylstyryl-2-methoxyphenylimidazo[1,2-a]pyridine - Solvatochromic and computational method Fulltext Access 56 Pages 2018
The structural, electronic and spectroscopic properties of 4FPBAPE molecule: Experimental and theoretical study Fulltext Access 57 Pages 2018
Spectroscopic, thermal, quantum chemical calculations and in vitro biological studies of titanium/zirconium(IV) complexes of mono-and disubstituted aryldithiocarbonates Fulltext Access 57 Pages 2018
Spectroscopic investigation on structure (monomer and dimer), molecular characteristics and comparative study on vibrational analysis of picolinic and isonicotinic acids using experimental and theoretical (DFT & IVP) methods Fulltext Access 57 Pages 2018
Molecular dynamic simulations, ALIE surface, Fukui functions geometrical, molecular docking and vibrational spectra studies of tetra chloro p and m-xylene Fulltext Access 59 Pages 2018
Design, synthesis, antioxidant properties and mechanism of action of new N,Nâ²-disubstituted benzimidazole-2-thione hydrazone derivatives Fulltext Access 60 Pages 2018
Efficient segmentation and correction model for brain MR images with level set framework based on basis functions Fulltext Access 61 Pages 2018
A machine-learning framework for automatic reference-free quality assessment in MRI Fulltext Access 62 Pages 2018
Synthesis, docking, QSAR, ADMET and antimicrobial evaluation of new quinoline-3-carbonitrile derivatives as potential DNA-gyrase inhibitors Fulltext Access 63 Pages 2018
Quantum chemical calculations, molecular dynamic (MD) simulations and experimental studies of using some azo dyes as corrosion inhibitors for iron. Part 2: Bis-azo dye derivatives Fulltext Access 64 Pages 2018
The heparan sulfate proteoglycan grip on hyperlipidemia and atherosclerosis Fulltext Access 65 Pages 2018
De-noising of 3D multiple-coil MR images using modified LMMSE estimator Fulltext Access 68 Pages 2018
A Trichostatin A (TSA)/Sp1-mediated mechanism for the regulation of SALL2 tumor suppressor in Jurkat T cells Fulltext Access 69 Pages 2018
Synthesis, molecular structure, Hirshfeld surface, spectral investigations and molecular docking study of 3-(5-bromo-2-thienyl)-1-(4-fluorophenyl)-3-acetyl-2-pyrazoline (2) by DFT method Fulltext Access 72 Pages 2018
Bifunctional 3D porous Cu(I) metal-organic framework with gas sorption and luminescent properties Fulltext Access 4 Pages 2017
Gas-phase nuclear magnetic resonance study of internal isomerization in perfluoro-2-azapropene: Comparison of experimental and computed kinetic parameters Fulltext Access 4 Pages 2017
EPR studies of the free radicals generated in gamma irradiated amino acid derivatives Fulltext Access 4 Pages 2017
Local environments for Cs(1) and Cs(2) sites in a perovskite Cs2CoBr4 single crystal with a dominant magnetic type based on the observed spin-lattice relaxation time Fulltext Access 4 Pages 2017