Search results for "Triazine"
showing 10 items of 185 documents
Optimization of Triazine Nitriles as Rhodesain Inhibitors: Structure-Activity Relationships, Bioisosteric Imidazopyridine Nitriles, and X-ray Crystal…
2013
The cysteine protease rhodesain of Trypanosoma brucei parasites causing African sleeping sickness has emerged as a target for the development of new drug candidates. Based on a triazine nitrile moiety as electrophilic headgroup, optimization studies on the substituents for the S1, S2, and S3 pockets of the enzyme were performed using structure-based design and resulted in inhibitors with inhibition constants in the single-digit nanomolar range. Comprehensive structure-activity relationships clarified the binding preferences of the individual pockets of the active site. The S1 pocket tolerates various substituents with a preference for flexible and basic side chains. Variation of the S2 subs…
3,5-diphenyl-1,2,4-triazin-6(1H)-one: synthesis, and X-ray and DFT-calculated structures.
2012
The title compound, C15H11N3O, (I), was obtained by the air oxidation of 3,5-diphenyl-4,5-dihydro-1,2,4-triazin-6(1H)-one. In the crystal structure, (I) forms centrosymmetric hydrogen-bonded dimers through pairs of N—H...N hydrogen bonds. The molecular structure of (I) deviates somewhat from planarity in the crystalline state, whereas a density functional theory (DFT) study predicts a completely planar conformation (Cspoint-group symmetry) for the isolated molecule. The solid-state conformation of (I) is stabilized by intramolecular hydrogen bonds,viz.one C—H...O interaction, which forms a six-membered ring, and three C—H...N interactions that each form five-membered rings. To estimate the …
Pyrazolobenzotriazinones Derivatives as COX Inhibitors: Synthesis Biological Activity and Molecular Modeling Studies
2010
Pyrazolylbenzotriazinones are endowed with structural analogy with the COX-2 selective inhibitor celecoxib. Considering that our research group has long been interested in the 3-pyrazolyl-substituted benzotriazinones as anti-inflammatory agents, six new pyrazolylbenzotriazinone derivatives 16a-c and 18a-c have been prepared by reacting the opportune ethyl 5-(2-aminobenzamido)-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylate or 5-(2-aminobenzamido)-1-(pyridin-2-yl)-1H-pyrazole-4-carboxyic acid with sodium nitrite in glacial acetic acid. The biological studies revealed a good pharmacological profile for some pyrazolylbenzotriazinones and, in the case of the ethyl 5-(4-oxo-1,2,3-benzotriazin-3(4H)-y…
A3 adenosine receptor: Homology modeling and 3D-QSAR studies
2012
Adenosine receptors (AR) belong to the superfamily of G-protein-coupled receptors (GPCRs). They are divided into four subtypes (A1, A2A, A2B, and A3) [1], and can be distinguished on the basis of their distinct molecular structures, distinct tissues distribution, and selectivity for adenosine analogs [2,3]. The hA3R, the most recently identified adenosine receptor, is involved in a variety of intracellular signaling pathways and physiological functions [4]. Expression of A3R was reported to be elevated in cancerous tissues [5], and A3 antagonists have been proposed for therapeutic treatments of cancer. The recent literature availability of crystal structure of hA2A adenosine receptor (PDB c…
Effect of protonation and deprotonation on the gas phase reactivity of fluorinated 1,2,4-triazines
2008
Positive and negative electrospray mass spectrometry (MS), in-time and in-space MS n experiments, high-resolution and accurate mass measurements obtained with an Orbitrap, together with density functional theory calculations have been used to study the gas-phase ion chemistry of a series of fluorinated 1,2,4-triazines. As a result of low-energy collision-induced dissociations, occurring in an ion trap and in a triple quadrupole, their protonated and deprotonated molecules show interesting features depending on the nature and structure of the precursor ions. The occurrence of elimination/hydration reactions produced by positive ions in the ion trap is noteworthy. Decompositions of deprotonat…
Bimodal copper oxide nanoparticles doped phase for the extraction of highly polar compounds by in-tube solid-phase microextraction coupled on-line to…
2020
Abstract Polymers obtained from tetraethyl orthosilicate (TEOS) and triethoxymethylsilane (MTEOS) have been functionalized with different metal and metal oxide nanoparticles (NPs), and used as coatings of extractive capillaries for the extraction of polar compounds by in-tube solid-phase microextraction (IT-SPME) coupled on-line to nano-liquid chromatography (nano-LC). The extraction capabilities of the new phases have been studied using several triazinic herbicides with log of octanol/water partition coefficients (Kow) ranging from -0.7 to 3.21 under reversed phase chromatographic conditions. Best extraction efficiencies for the most polar compounds (log Kow ≤ 2.3) were typically obtained …
Lamotrigine compared to placebo and other agents with antidepressant activity in patients with unipolar and bipolar depression: a comprehensive meta-…
2016
ObjectivesTo meta-analytically summarize lamotrigine’s effectiveness and safety in unipolar and bipolar depression.MethodsWe conducted systematic PubMed and SCOPUS reviews (last search =10/01/2015) of randomized controlled trials comparing lamotrigine to placebo or other agents with antidepressant activity in unipolar or bipolar depression. We performed a random-effects meta-analysis of depression ratings, response, remission, and adverse effects calculating standardized mean difference (SMD) and risk ratio (RR) ±95% confidence intervals (CIs).ResultsEighteen studies (n=2152, duration=9.83 weeks) in patients with unipolar depression (studies=4, n=187; monotherapy vs lithium=1, augmentation …
Discovery of the 3-Amino-1,2,4-triazine-Based Library as Selective PDK1 Inhibitors with Therapeutic Potential in Highly Aggressive Pancreatic Ductal …
2023
Pyruvate dehydrogenase kinases (PDKs) are serine/threonine kinases, that are directly involved in altered cancer cell metabolism, resulting in cancer aggressiveness and resistance. Dichloroacetic acid (DCA) is the first PDK inhibitor that has entered phase II clinical; however, several side effects associated with weak anticancer activity and excessive drug dose (100 mg/kg) have led to its limitation in clinical application. Building upon a molecular hybridization approach, a small library of 3-amino-1,2,4-triazine derivatives has been designed, synthesized, and characterized for their PDK inhibitory activity using in silico, in vitro, and in vivo assays. Biochemical screenings showed that …
On-fibre solid-phase microextraction coupled to conventional liquid chromatography versus in-tube solid-phase microextraction coupled to capillary li…
2006
This paper compares the advantages and disadvantages of two different configurations for the extraction of triazines from water samples: (1) on-fibre solid-phase microextraction (SPME) coupled to conventional liquid chromatography (LC); and (2) in-tube SPME coupled to capillary LC. In-tube SPME has been effected either with a packed column or with an open capillary column. A critical evaluation of the main parameters affecting the performance of each method has been carried out in order to select the most suitable approach according to the requirements of the analysis. In the on-fibre SPME configuration the fibre coating was polydimethylsiloxane (PDMS)-divinylbenzene (DVB). The limits of de…
Synthesis, structure and magnetic properties of the one-dimensional chain compound {K[Fe(1,3,5-triazine-2,4,6-tricarboxylate)(H2O)2]·2H2O}∞
2002
The one-dimensional chain compound {[Fe(1,3,5-triazine-2,4,6-tricarboxylate)(H2O)2]}n−n was obtained from a reaction of 1,3,5-triazine-2,4,6-tricarboxylate with Fe(II) in water at room temperature. The high-spin Fe(II) centers adopt a pentagonal bipyramid geometry with unusual ligand binding modes. Magnetic measurements revealed weak magnetic interactions between paramagnetic centers; these were modeled with both axial and rhombic distortions.