Πλοήγηση ανά Θέμα "crystal structure"
Αποτελέσματα 1-20 από 24
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4-Arylazo-3,5-diamino-1H-pyrazole CDK inhibitors: SAR study, crystal structure in complex with CDK2, selectivity, and cellular effects
(2006)In a routine screening of our small-molecule compound collection we recently identified 4-arylazo-3,5-diamino-1H-pyrazoles as a novel group of ATP antagonists with moderate potency against CDK2-cyclin E. A preliminary SAR ... -
The ammonium sulfate inhibition of human angiogenin
(2016)In this study, we investigate the inhibition of human angiogenin by ammonium sulfate. The inhibitory potency of ammonium sulfate for human angiogenin (IC50 = 123.5 ± 14.9 mm) is comparable to that previously reported for ... -
Assessment of remediation of soils, moderately contaminated by potentially toxic metals, using different forms of carbon (charcoal, biochar, activated carbon). Impacts on contamination, metals availability and soil indices
(2022)The present study aims to assess the effect of three forms of carbon, i.e., charcoal, biochar and activated carbon using as soil amendments (or soil conditioners) in two soils, an acid and alkaline one. For this purpose, ... -
Cheminformatics-aided discovery of small-molecule Protein-Protein Interaction (PPI) dual inhibitors of Tumor Necrosis Factor (TNF) and Receptor Activator of NF-κB Ligand (RANKL)
(2017)We present an in silico drug discovery pipeline developed and applied for the identification and virtual screening of small-molecule Protein-Protein Interaction (PPI) compounds that act as dual inhibitors of TNF and RANKL ... -
Crystalline silica activates the T-cell and the B-cell antigen receptor complexes and induces T-cell and B-cell proliferation
(2019)Silicosis is an occupational fibrotic lung disease, which is associated with an increased incidence of autoimmune diseases. The effect of crystalline silica on the immune system is thought to be mediated by the antigen ... -
Design, synthesis, and evaluation of 2-methyl- and 2-amino-N-aryl-4,5- dihydrothiazolo[4,5-h]quinazolin-8-amines as ring-constrained 2-anilino-4-(thiazol-5-yl)pyrimidine cyclin-dependent kinase inhibitors
(2010)Following the recent discovery and development of 2-anilino-4-(thiazol-5- yl)pyrimidine cyclin dependent kinase (CDK) inhibitors, a program was initiated to evaluate related ring-constrained analogues, specifically, 2-methyl- ... -
Discovery of Small-Molecule Inhibitors of Receptor Activator of Nuclear Factor-κB Ligand with a Superior Therapeutic Index
(2020)Receptor activator of nuclear factor-κB ligand (RANKL) constitutes the master mediator of osteoclastogenesis, while its pharmaceutical inhibition by a monoclonal antibody has been approved for the treatment of postmenopausal ... -
Efficient carbon dioxide electroreduction over rationally designed heterogeneous Ag2S-Au nanocomposites
(2022)Electrochemical carbon dioxide reduction reaction (CO2RR) is regarded as an effective strategy to store abundant renewable energy and build a carbon neutral society. Gold (Au) and silver (Ag)-based catalysts for the effective ... -
Enhanced oxygen reduction and methanol oxidation reaction over self-assembled Pt-M (M = Co, Ni) nanoflowers
(2022)Herein, we introduce a facile approach to synthesize a unique class of Pt-M (M = Ni, Co) catalysts with a nanoflower structure for boosting both oxygen reduction reaction (ORR) and methanol oxidation reaction (MOR). By ... -
Failure Analysis of Two Ti-Alloy Total Hip Arthroplasty Femoral Stems Fractured In Vivo
(2003)Failure of total hip arthroplasty femoral stems is a serious clinical complication. Even modern metal alloys and designs sometimes suffer such incidents. The reported study aimed at the investigation of the reasons leading ... -
Frequency dependent non-thermal effects of oscillating electric fields in the microwave region on the properties of a solvated lysozyme system: A molecular dynamics study
(2017)The use of microwaves in every day's applications raises issues regarding the non thermal biological effects of microwaves. In this work we employ molecular dynamics simulations to advance further the dielectric studies ... -
hCINAP is an atypical mammalian nuclear adenylate kinase with an ATPase motif: Structural and functional studies
(2012)Human coilin interacting nuclear ATPase protein (hCINAP) directly interacts with coilin, a marker protein of Cajal Bodies (CBs), nuclear organelles involved in the maturation of small nuclear ribonucleoproteins UsnRNPs and ... -
Intermolecular latency regulates the essential C-terminal signal peptidase and sortase of the Porphyromonas gingivalis type-IX secretion system
(2021)Porphyromonas gingivalis is a keystone pathogen of the human dysbiotic oral microbiome that causes severe periodontitis. It employs a type-IX secretion system (T9SS) to shuttle proteins across the outer membrane (OM) for ... -
A multidisciplinary study of 3-(β-D-glucopyranosyl)-5-substituted-1,2,4-triazole derivatives as glycogen phosphorylase inhibitors: Computation, synthesis, crystallography and kinetics reveal new potent inhibitors
(2018)3-(β-D-Glucopyranosyl)-5-substituted-1,2,4-triazoles have been revealed as an effective scaffold for the development of potent glycogen phosphorylase (GP) inhibitors but with the potency very sensitive to the nature of the ... -
Nicotinic cholinergic system and covid-19: In silico identification of an interaction between sars-cov-2 and nicotinic receptors with potential therapeutic targeting implications
(2020)While SARS-CoV-2 uses angiotensin converting enzyme 2 (ACE2) as the receptor for cell entry, it is important to examine other potential interactions between the virus and other cell receptors. Based on the clinical observation ... -
Potential dissociative glucocorticoid receptor activity for protopanaxadiol and protopanaxatriol
(2019)�Glucocorticoids are steroid hormones that regulate inflammation, growth, metabolism, and apoptosis via their cognate receptor, the glucocorticoid receptor (GR). GR, acting mainly as a transcription factor, activates or ... -
Probing the β-pocket of the active site of human liver glycogen phosphorylase with 3-(C-β-D-glucopyranosyl)-5-(4-substituted-phenyl)-1, 2, 4-triazole inhibitors
(2018)Human liver glycogen phosphorylase (hlGP), a key enzyme in glycogen metabolism, is a valid pharmaceutical target for the development of new anti-hyperglycaemic agents for type 2 diabetes. Inhibitor discovery studies have ... -
Structural determinants of tissue tropism and in vivo pathogenicity for the parvovirus minute virus of mice
(2005)Two strains of the parvovirus minute virus of mice (MVM), the immunosuppressive (MVMi) and the prototype (MVMp) strains, display disparate in vitro tropism and in vivo pathogenicity. We report the crystal structures of ... -
Synthetic flavonoid derivatives targeting the glycogen phosphorylase inhibitor site: QM/MM-PBSA motivated synthesis of substituted 5,7-dihydroxyflavones, crystallography, in vitro kinetics and ex-vivo cellular experiments reveal novel potent inhibitors
(2020)Glycogen phosphorylase (GP) is an important target for the development of new anti-hyperglycaemic agents. Flavonoids are novel inhibitors of GP, but their mode of action is unspecific in terms of the GP binding sites ... -
Synthetic, enzyme kinetic, and protein crystallographic studies of C-β-D-glucopyranosyl pyrroles and imidazoles reveal and explain low nanomolar inhibition of human liver glycogen phosphorylase
(2016)C-β-D-Glucopyranosyl pyrrole derivatives were prepared in the reactions of pyrrole, 2-, and 3-aryl-pyrroles with O-peracetylated β-D-glucopyranosyl trichloroacetimidate, while 2-(β-D-glucopyranosyl) indole was obtained by ...