Parcourir par sujet "Molecular Structure"
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Aqueous Solubility Enhancement for Bioassays of Insoluble Inhibitors and QSPR Analysis: A TNF-α Study
(2018)The aim of this study is to improve the aqueous solubility of a group of compounds without interfering with their bioassay as well as to create a relevant prediction model. A series of 55 potential small-molecule inhibitors ... -
The architecture of hydrogen and sulfur σ-hole interactions explain differences in the inhibitory potency of C-β-D-glucopyranosyl thiazoles, imidazoles and an N-β-D glucopyranosyl tetrazole for human liver glycogen phosphorylase and offer new insights to structure-based design
(2020)C-Glucopyranosyl imidazoles, thiazoles, and an N-glucopyranosyl tetrazole were assessed in vitro and ex vivo for their inhibitory efficiency against isoforms of glycogen phosphorylase (GP; a validated pharmacological target ... -
Crocus sativus L. extracts and its constituents crocins and safranal; Potential candidates for schizophrenia treatment?
(2021)Schizophrenia is a chronic mental devastating disease. Current therapy suffers from various limitations including low efficacy and serious side effects. Thus, there is an urgent necessity to develop new antipsychotics with ... -
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 ... -
Marilines A-C: Novel phthalimidines from the sponge-derived fungus Stachylidium sp
(2012)A marine-derived fungus of the genus Stachylidium was isolated from the sponge Callyspongia cf. C. flammea. Chemical investigation of the bioactive fungal extract led to the isolation of the novel phthalimidine derivatives ... -
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 ... -
Novel diarylamides and diarylureas with N-substitution dependent activity against medulloblastoma
(2021)Medulloblastoma – highly aggressive and heterogeneous tumours of the cerebellum – account for 15–20% of all childhood brain tumours, and are the most common high-grade childhood embryonal tumour of the central nervous ... -
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 ... -
Progress of bromophenols in marine algae from 2011 to 2020: Structure, bioactivities, and applications
(2020)Marine algae contain various bromophenols that have been shown to possess a variety of biological activities, including antiradical, antimicrobial, anticancer, antidiabetic, anti-inflammatory effects, and so on. Here, we ... -
REPLACE: A strategy for iterative design of cyclin-binding groove inhibitors
(2006)We describe a drug-design strategy termed REPLACE (REplacement with Partial Ligand Alternatives through Computational Enrichment) in which nonpeptidic surrogates for specific determinants of known peptide ligands are ... -
Synthesis and biological evaluation of 3′-c-ethynyl and 3′-c-(1,4-disubstituted-1,2,3-triazolo) double-headed pyranonucleosides
(2012)A novel series of 3′-C-ethynyl and 3′-C-(1,4-disubstituted-1,2, 3-triazolo) double-headed pyranonucleosides has been designed and synthesized. Reaction of 3-keto glucoside 1 with ethynyl magnesium bromide gave the desired ... -
Synthesis of diphenoxyadamantane alkylamines with pharmacological interest
(2019)In this work, the synthesis and the pharmacological evaluation of diphenoxyadamantane alkylamines Ia–f and IIa–f is described. The new diphenoxy-substituted adamantanes share structural features present in trypanocidal and ... -
Thermodynamic, crystallographic and computational studies of non-mammalian fatty acid binding to bovine β-Lactoglobulin
(2018)The milk protein β-lactoglobulin has been widely studied since its discovery, both as a purified protein and in mixtures with other milk proteins, where its effect on the processing properties is of importance to the dairy ... -
Triazole double-headed ribonucleosides as inhibitors of eosinophil derived neurotoxin
(2015)Eosinophil derived neurotoxin (EDN) is an eosinophil secretion protein and a member of the Ribonuclease A (RNase A) superfamily involved in the immune response system and inflammatory disorders. The pathological actions ... -
Wet chemical silver treatment of endotracheal tubes to produce antibacterial surfaces
(2007)Mechanically ventilated patients in hospitals are subjected to an increased risk of acquiring nosocomial pneumonia that sometimes has a lethal outcome. One way to minimize the risk could be to make the surfaces on endotracheal ...