Preparation, molecular structure, vibrational and photoluminescence study of a novel compound based chlorocadmate (II) material Fulltext Access 38 Pages 2018
Structural and spectroscopic analysis of indole alkaloids: Molecular docking and DFT approach Fulltext Access 38 Pages 2018
Pt(II) and Pd(II) complexes with ibuprofen hydrazide: Characterization, theoretical calculations, antibacterial and antitumor assays and studies of interaction with CT-DNA Fulltext Access 38 Pages 2018
FoCA: A new framework of coupled geometric active contours for segmentation of 3D cardiac magnetic resonance images Fulltext Access 38 Pages 2018
Eco-friendly synthesis, biological activity and evaluation of some new pyridopyrimidinone derivatives as corrosion inhibitors for API 5L X52 carbon steel in 5% sulfamic acid medium Fulltext Access 38 Pages 2018
Studies on structural, optical, thermal and vibrational properties of thienyl chalcone derivative: 1-(4-Nitrophenyl)-3-(2-thienyl)prop-2-en-1-one Fulltext Access 38 Pages 2018
Microwave-assisted synthesis, structural characterization, DFT studies, antibacterial and antioxidant activity of 2-methyl-4-oxo-1,2,3,4-tetrahydroquinazoline-2-carboxylic acid Fulltext Access 38 Pages 2018
Three-dimensional arterial spin labeling imaging with a DANTE preparation pulse Fulltext Access 38 Pages 2018
(2E)-2-[1-(1,3-Benzodioxol-5-yl)-3-(1H-imidazol-1-yl)propylidene]-N-(4-methoxyphenyl)hydrazinecarboxamide: Synthesis, crystal structure, vibrational analysis, DFT computations, molecular docking and antifungal activity Fulltext Access 38 Pages 2018
Model selection for high b-value diffusion-weighted MRI of the prostate Fulltext Access 38 Pages 2018
Cooperativity between different tRNA modifications and their modification pathways Fulltext Access 38 Pages 2018
Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), NBO, HOMO and LUMO analysis of morpholinium oxalate by density functional method Fulltext Access 38 Pages 2018
Identification of potential inhibitors against nuclear Dam1 complex subunit Ask1 of Candida albicans using virtual screening and MD simulations Fulltext Access 38 Pages 2018
Crystal structure, Hirshfeld surfaces computational study and physicochemical characterization of the hybrid material (C7H10N)2[SnCl6]·H2O Fulltext Access 38 Pages 2018
Supramolecular network through NHâ¦O, OHâ¦O and CHâ¦O hydrogen bonding interaction and density functional theory studies of 4-methylanilinium-3-carboxy-4-hydroxybenzenesulphonate crystal Fulltext Access 38 Pages 2018
Synthesis, characterization, spectroscopic studies and antimicrobial activity of three new Schiff bases derived from Heterocyclic moiety Fulltext Access 38 Pages 2018
Combining molecular docking and QSAR studies for modeling the anti-tyrosinase activity of aromatic heterocycle thiosemicarbazone analogues Fulltext Access 38 Pages 2018
Computational insights into β-site amyloid precursor protein enzyme 1 (BACE1) inhibition by tanshinones and salvianolic acids from Salvia miltiorrhiza via molecular docking simulations Fulltext Access 38 Pages 2018
Volta phase plate data collection facilitates image processing and cryo-EM structure determination Fulltext Access 38 Pages 2018
One pot synthesis of two Mn(II) perchlorate complexes with s-triazine NNN-pincer ligand; molecular structure, Hirshfeld analysis and DFT studies Fulltext Access 39 Pages 2018
XRD, FT-IR and UV characterization, hirshfeld surface analysis and local-global chemical descriptor studies of (E)-2-((3-fluorophenylimino)methyl)-3-methoxyphenol (1) and (E)-2-((2-fluorophenylimino)methyl)-3-methoxyphenol (2) Fulltext Access 39 Pages 2018
Spectroscopic investigation, hirshfeld surface analysis and molecular docking studies on anti-viral drug entecavir Fulltext Access 39 Pages 2018
Delocalization of Ï electrons and trapping action of ZnO nanoparticles in PPY matrix for hybrid solar cell application Fulltext Access 39 Pages 2018
Spectroscopic analysis of 8-hydroxyquinoline derivatives and investigation of its reactive properties by DFT and molecular dynamics simulations Fulltext Access 39 Pages 2018
Study on structure, vibrational analysis and molecular characteristics of some halogen substituted azido-phenylethanones using FTIR spectra and DFT Fulltext Access 39 Pages 2018
Single crystal X-ray structure, spectroscopic and DFT studies of Imidazo[2,1-b]thiazole: 2-(3-hydroxy-3-phenylimidazo[2,1-b]thiazol-2(3H)-ylidene)-1-phenylethanone Fulltext Access 39 Pages 2018
In vitro DNA binding studies of lenalidomide using spectroscopic in combination with molecular docking techniques Fulltext Access 39 Pages 2018
Theoretical investigations of two adamantane derivatives: A combined X-ray, DFT, QTAIM analysis and molecular docking Fulltext Access 39 Pages 2018
meso-Octamethylcalix[4]pyrrole as an effective macrocyclic receptor for the univalent thallium cation in the gas phase: Experimental and theoretical study Fulltext Access 39 Pages 2018
A detailed study of intermolecular interactions, electronic and vibrational properties of the metal complex bis(uracilato)diammine copper(ii) dihydrate Fulltext Access 39 Pages 2018
Influence of ɣ and ultrasonic irradiations on the physicochemical properties of CeO2-Fe2O3-Al2O3 for textile dyes removal applications Fulltext Access 39 Pages 2018
Hybrid quantitative MRI using chemical shift displacement and recovery-based simultaneous water and lipid imaging: A preliminary study Fulltext Access 39 Pages 2018
XRD, Spectroscopic characterization (FT-IR, UV-Vis), Hirshfeld surface analysis and chemical activity of (E)-benzyl 2-((2S,3S,4R)-2,3,4-tris(benzyloxy)hex-5-enylidene) hydrazinecarboxylate Fulltext Access 39 Pages 2018
Synthesis, characterization, antimicrobial activity, carbonic anhydrase enzyme inhibitor effects, and computational studies on new Schiff bases of Sulfa drugs and their Pd(II), Cu(II) complexes Fulltext Access 39 Pages 2018
Robust and efficient pharmacokinetic parameter non-linear least squares estimation for dynamic contrast enhanced MRI of the prostate Fulltext Access 39 Pages 2018
Histogram analysis parameters identify multiple associations between DWI and DCE MRI in head and neck squamous cell carcinoma Fulltext Access 39 Pages 2018
A new schiff base derivative as an effective corrosion inhibitor for mild steel in acidic media: Experimental and computer simulations studies Fulltext Access 39 Pages 2018
N-Terminomics identifies HtrA1 cleavage of thrombospondin-1 with generation of a proangiogenic fragment in the polarized retinal pigment epithelial cell model of age-related macular degeneration Fulltext Access 39 Pages 2018
A novel in silico minigene vaccine based on CD4+ T-helper and B-cell epitopes of EG95 isolates for vaccination against cystic echinococcosis Fulltext Access 39 Pages 2018
Spine MR images in patients with pedicle screw fixation: Comparison of conventional and SEMAC-VAT sequences at 1.5â¯T Fulltext Access 39 Pages 2018
Design, 3D QSAR modeling and docking of TGF-β type I inhibitors to target cancer Fulltext Access 39 Pages 2018
MRGBP promotes AR-mediated transactivation of KLK3 and TMPRSS2 via acetylation of histone H2A.Z in prostate cancer cells Fulltext Access 39 Pages 2018
Hydroxyl group as IR probe to detect the structure of ionic liquid-acetonitrile mixtures Fulltext Access 40 Pages 2018
Comprehensive analysis of damage associated SNPs of MMP9 gene: A computational approach Fulltext Access 40 Pages 2018
FT-IR spectra of the anti-HIV nucleoside analogue d4T (Stavudine). Solid state simulation by DFT methods and scaling by different procedures Fulltext Access 40 Pages 2018
Characterization of inter-crystallite peptides in human enamel rods reveals contribution by the Y allele of amelogenin Fulltext Access 40 Pages 2018
Cadmium (II) macrocyclic Schiff-base complexes containing piperazine moiety: Synthesis, spectroscopic, X-ray structure, theoretical and antibacterial studies Fulltext Access 40 Pages 2018
A new barbiturate-based centrosymmetric compound: Joint experimental/DFT investigation of the structural, spectroscopic and surface properties Fulltext Access 40 Pages 2018
miR-1275 controls granulosa cell apoptosis and estradiol synthesis by impairing LRH-1/CYP19A1 axis Fulltext Access 40 Pages 2018
Polyimide derivatives of 4,4ʹ-bis((4-aminophenoxy)methyl)-1,1ʹ-biphenyl: Synthesis, spectroscopic characterization, single crystal XRD and thermal studies Fulltext Access 40 Pages 2018
Structural features of 7-methoxy-5-methyl-2-(pyridin-3-yl)-11,12-dihydro-5,11-methano[1,2,4]triazolo[1,5-c][1,3,5]benzoxadiazocine: Experimental and theoretical (HF and DFT) studies, surface properties (MEP, Hirshfeld) Fulltext Access 40 Pages 2018
A rapid synthesis of 2-((2-amino-4,6-dimethylpyrimidine-5yl)diazenyl)benzoic acid: Experimental, DFT study and DNA cleavage activity Fulltext Access 40 Pages 2018
Scaffold-based novel SHP2 allosteric inhibitors design using Receptor-Ligand pharmacophore model, virtual screening and molecular dynamics Fulltext Access 40 Pages 2018
Synthesis, characterization and biological investigations of novel Schiff base ligands containing imidazoline moiety and their Co(II) and Cu(II) complexes Fulltext Access 40 Pages 2018
Structural impacts on the timing and amplitude of the negative BOLD response Fulltext Access 40 Pages 2018
Conformational and vibrational investigations of L-Tryptophan zwitterion Fulltext Access 40 Pages 2018
Structural, thermogravimetric, B3LYP and biological studies on some heterocyclic thiosemicarbazide copper (II) complexes and evaluation of their molecular docking Fulltext Access 40 Pages 2018
Spectroscopic characterization of 8-hydroxy-5-nitroquinoline and 5-chloro-8-hydroxy quinoline and investigation of its reactive properties by DFT calculations and molecular dynamics simulations Fulltext Access 40 Pages 2018
X-ray structure determination, Hirshfeld surface analysis, spectroscopic (FT-IR, NMR, UV-Vis, fluorescence), non-linear optical properties, Fukui function and chemical activity of 4â²-(2,4-dimethoxyphenyl)-2,2â²:6â²,2â³-terpyridine Fulltext Access 40 Pages 2018
Experimental, quantum chemical studies and Hirshfeld surface analysis on molecular structure of two picrate salts: 1, 4-diaza bicyclo [2,22] octane and Furan-2yl methanamine Fulltext Access 40 Pages 2018
Crystal structure, vibrational spectra and quantum chemical parameters of 2-hydroxy-3,4,6-trimethoxyacetophenone isolated from the Croton anisodontus Müll. Arg. (Euphorbiaceae) Fulltext Access 40 Pages 2018
New heteroleptic Zn(II) complexes of thiosemicarbazone and diimine Co-Ligands: Structural analysis and their biological impacts Fulltext Access 40 Pages 2018
5-Methyl-2-hydroxy-acetophenone-S-methyl-thiosemicarbazone and its nickel-PPh3 complex. Synthesis, characterization, and DFT calculations Fulltext Access 41 Pages 2018
A novel small molecule displays two different binding modes during inhibiting H1N1 influenza A virus neuraminidases Fulltext Access 41 Pages 2018
Design, synthesis, molecular modeling, and biological evaluation of novel α-aminophosphonates based quinazolinone moiety as potential anticancer agents: DFT, NBO and vibrational studies Fulltext Access 41 Pages 2018
Estimation of perfusion properties with MR Fingerprinting Arterial Spin Labeling Fulltext Access 41 Pages 2018
Synthesis, characterization and antimicrobial activity of some nickel, cadmium and mercury complexes of 5-methyl pyrazole-3yl-N-(2â²-methylthiophenyl) methyleneimine, (MPzOATA) ligand Fulltext Access 41 Pages 2018
Synthesis, characterization, spectroscopic properties, DFT calculations and antimicrobial activities of p-toluenesulfonamide,N,Nâ²-1,3-propanediylbis(ptspr) and [Cu(II) (phenanthroline)2]ptspr Fulltext Access 41 Pages 2018
Crystal structures of eight 3D molecular adducts derived from bis-imidazole, bis(benzimidazole), and organic acids Fulltext Access 41 Pages 2018
Optimized Enzymatic Synthesis of Feruloyl Derivatives Catalyzed by Three Novel Feruloyl Esterases from Talaromyces wortmannii in Detergentless Microemulsions Fulltext Access 41 Pages 2018
Spectroscopic (FT-IR, Laser-Raman and NMR) and conformational analysis on novel pyrazole β-keto ester compound Fulltext Access 41 Pages 2018
DFT and TD-DFT calculations of metallotetraphenylporphyrin and metallotetraphenylporphyrin fullerene complexes as potential dye sensitizers for solar cells Fulltext Access 41 Pages 2018
Crystal structure, quantum mechanical investigation, IR and NMR spectroscopy of two new organic salts: (C8H12NO)·[NO3] (I) and (C8H14N4)·[ClO4]2 (II) Fulltext Access 41 Pages 2018
DFT simulation, quantum chemical electronic structure, spectroscopic and structure-activity investigations of 4-acetylpyridine Fulltext Access 41 Pages 2018
Quantum mechanical, spectroscopic study (FT-IR and FT - Raman), NBO analysis, HOMO-LUMO, first order hyperpolarizability and docking studies of a non-steroidal anti-inflammatory compound Fulltext Access 41 Pages 2018
DFT and TD-DFT study of the adsorption and detection of sulfur mustard chemical warfare agent by the C24, C12Si12, Al12N12, Al12P12, Be12O12, B12N12 and Mg12O12 nanocages Fulltext Access 41 Pages 2018
Synthesis, crystal structure and DNA interaction of a new water-soluble derivative of pyrazino[2,3-f][1,10] phenanthroline; theoretical calculations, experimental and molecular docking studies Fulltext Access 41 Pages 2018
Synthesis and study the physical properties of the nanosized Li0.5AlxFe2.5-xO4 samples Fulltext Access 41 Pages 2018
Chiral halogenated Schiff base compounds: green synthesis, anticancer activity and DNA-binding study Fulltext Access 41 Pages 2018
Spectroscopic characterization of hydroxyquinoline derivatives with bromine and iodine atoms and theoretical investigation by DFT calculations, MD simulations and molecular docking studies Fulltext Access 41 Pages 2018
Spectral characterization, computed frequencies analysis and electronic structure calculations on (1E)N-hydroxy-3-(1H-imidazol-1-yl)-1-phenylpropan-1-imine: An oxime-bearing precursor to potential antifungal agents Fulltext Access 41 Pages 2018
Mononuclear late first row transition metal complexes of ONO donor hydrazone ligand: Synthesis, characterization, crystallographic insight, in vivo and in vitro anti-inflammatory activity Fulltext Access 41 Pages 2018
Hydrogen bonded 3D-network of silver and 2,6-pyridinedicarboxylic acid complex: Structure and applications Fulltext Access 42 Pages 2018
Proteome-scale identification of Leishmania infantum for novel vaccine candidates: A hierarchical subtractive approach Fulltext Access 42 Pages 2018
Vibrational (FT-IR and FT-Raman), electronic (UV-Vis), NMR (1H and 13C) spectra and molecular docking analyses of anticancer molecule 4-hydroxy-3-methoxycinnamaldehyde Fulltext Access 42 Pages 2018
Potential role for microRNA in regulating hypoxia-induced metabolic suppression in jumbo squids Fulltext Access 42 Pages 2018
Crystallographic and spectroscopic studies as well as DFT quantum chemical calculations of hydrazo-bond conformation in 4,4â²-dimethyl-3,3â²,5,5â²-tetranitro-2,2-hydrazobipyridine Fulltext Access 42 Pages 2018
Size-strain analysis and elastic properties of CoFe2O4 nanoplatelets by hydrothermal method Fulltext Access 42 Pages 2018
Structural flexibility in the Helicobacter pylori peptidyl-prolyl cis,trans-isomerase HP0175 is achieved through an extension of the chaperone helices Fulltext Access 42 Pages 2018
Investigation on biomolecular interactions of nickel(II) complexes with monoanionic bidentate ligands Fulltext Access 42 Pages 2018
An empirical study of the maximum degree of undersampling in compressed sensing for T2*-weighted MRI Fulltext Access 42 Pages 2018
DFT calculations and NMR measurements applied to the conformational analysis of cis and trans-3-phenylaminocyclohexyl N,N-dimethylcarbamates Fulltext Access 43 Pages 2018
New derivatives of (E,E)-azomethines: Design, quantum chemical modeling, spectroscopic (FT-IR, UV/Vis, polarization) studies, synthesis and their applications: Experimental and theoretical investigations Fulltext Access 43 Pages 2018