Search results for "ROLE"
showing 10 items of 1994 documents
Synthesis of new antimicrobial pyrrolo[2,1-a]isoquinolin-3-ones
2012
The attractive structure of the pyrroloisoquinoline moiety, together with its potential antimicrobial activity, encouraged us to prepare six 8-substituted and seven 8,9-disubstituted-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-3-ones in a few steps with good yields. We applied a convenient methodology via double intramolecular cyclization conducted by a Bischler-Napieralski cyclodehydration-imine reduction sequence, which is widely employed in the synthesis of isoquinoline alkaloids. Therefore, we synthesized three series of these pyrrolo[2,1-a]isoquinolin-3-ones characterized by the substituent at the 8-position or 8,9-positions of the aromatic ring: (a) different side chains are atta…
Synthetic strategy for preparation of a folate corrole DOTA heterobimetallic Cu–Gd complex as a potential bimodal contrast agent in medical imaging
2015
Abstract An efficient sequential route to synthesize heterobimetallic complexes is reported herein. A folate, Cu corrole, Gd DOTA complex that addresses the requirements of a potential contrast agent (CA) for bimodal imaging (e.g., MRI/PET) is reported. The over-expression of the folate receptor in a variety of malignant tumors, along with its limited expression in healthy tissues, makes this an attractive tumor-specific molecular target. Synthesis of a bimetallic ligand potentially targeting the folate receptor, was easily achieved in only a few steps. Interestingly, preliminary studies showed that the relaxivity of the folic heterobimetallic derivative was higher in comparison to a clinic…
Molecular topology applied to the discovery of 1-benzyl-2-(3-fluorophenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrole-5-one as a non-ligand-binding-p…
2014
We report the discovery of 1-benzyl-2-(3- fluorophenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrole- 5-one as a novel non-ligand binding pocket (non-LBP) antagonist of the androgen receptor (AR) through the application of molecular topology techniques. This compound, validated through time-resolved fluorescence resonance energy transfer and fluorescence polarization biological assays, provides the basis for lead optimization and structure−activity relationship analysis of a new series of non-LBP AR antagonists. Induced-fit docking and molecular dynamics studies have been performed to establish a consistent hypothesis for the interaction of the new active molecule on the AR surface. Refereed/…
Metalation of aromatic heterocycles by yttrium alkyl complexes that contain a linked amido-cyclopentadienyl ligand: synthesis, structure and Lewis ba…
2002
Abstract The reaction of the half-sandwich alkyl complex [Y(η5:η1-C5Me4SiMe2NCMe3)(CH2SiMe3)(THF)] with furan and thiophene gives metalation products [Y(η5:η1-C5Me4SiMe2NCMe3)(μ-2-C4H3X)]2 (X=O, S) which are sparingly soluble in hydrocarbons due to the dimeric structure. Single crystal X-ray structure analysis of the 2-thienyl complex confirms a six-membered core with bridging sulfur atoms and trans-disposed amido-tetramethylcyclopentadienyl ligands. In contrast to THF and pyridine, 1,2-dimethoxyethane (DME) forms isolable, crystalline adducts [Y(η5:η1-C5Me4SiMe2NCMe3)(2-C4H3X)(DME)]. Single crystal X-ray structure analysis of the 2-furyl derivative shows a four-legged piano stool configura…
Lewis Acid-Catalyzed [4 + 3] Cycloaddition of 2-(Trimethyl Silyloxy)acrolein with Furan. Insight on the Nature of the Mechanism from a DFT Analysis
2003
[reaction: see text]. The mechanism for the Lewis acid-catalyzed [4 + 3] cycloaddition of 2-(trimethylsilyloxy)acrolein 1 with furan 2 has been studied at the B3LYP/6-31G level. This reaction is a three-step process that is initialized by the nucleophilic attack of 2 to the beta-conjugated position of 1 to give a zwitterionic intermediate IN1. The key step on the formation of the seven-membered ring is the electrophilic attack of the furan residue to the electrophilically activated carbonyl carbon at this intermediate.
Synthesis and Physicochemical Characterization of Bis(macrocycles) Involving a Porphyrin and a meso ‐Substituted Corrole – X‐ray Crystal Structure of…
2005
A very efficient, simple synthesis of face-to-face porphyrin–corrole free-bases bearing substituents at the meso positions of the corrole ring is reported. Starting from the (porphyrin–aldehyde)zinc species 1Zn, porphyrin–corrole free-bases (3M, 3C) are obtained in two steps, in fairly good yields (40–43 %), compared to 11 steps for their corrole β-pyrrole-substituted counterparts. Moreover, the possibility to directly synthesize the free-base (porphyrin–corrole)cobalt complex (5M or 5C) allows for the further preparation of heterodimetallic derivatives. Crystals of the bis(pyridine) adduct of 5M have been grown; the molecular structure clearly shows that the two pyridine molecules are coor…
Heterobimetallic complexes of cobalt(IV) porphyrin-corrole dyads. Synthesis, physicochemical properties, and X-ray structural characterization.
2005
The synthesis of a novel family of heterobinuclear cofacial biphenylene (B), anthracene (A), 9,9-dimethylxanthene (X), or dibenzofuran (O) bridged porphyrin-corrole complexes, (PCY)MClCoCl, is reported, M being either an iron(III) or manganese(III) ion. Each complex was characterized by electrochemistry, mass spectrometry, UV-vis, IR, and electron spin resonance spectroscopy. Unlike previously examined biscobalt porphyrin-corrole dyads, the cobalt ion of the corrole moiety is present in a high-valence +4 oxidation state, as proven by electrochemistry, spectroelectrochemistry, and an X-ray diffraction study of (PCB)FeClCoCl, which shows the presence of a bound Cl- anion on the cobalt corrole…
Design, synthesis and biological evaluation of new oligopyrrole carboxamides linked with tricyclic DNA-intercalators as potential DNA ligands or topo…
2007
In the context of the design and synthesis of minor groove binding and intercalating DNA ligands some new oligopyrrole carboxamides were synthesized. These hybrid molecules (combilexins) possess a variable and conformatively flexible spacer at the N-terminal end. As intercalating tricyclic systems acridone, acridine, anthraquinones and in a special case iminostilbene terminate the N-terminal end of the pyrrole chain. The cytotoxicity was examined by the NCI antitumor screening, furthermore, biophysical as well as biochemical studies were performed in order to get some information about the DNA binding properties and topoisomerase inhibition effect of this new series of molecules.
First Principles Calculations for Hydrogenation of Acrolein on Pd and Pt: Chemoselectivity Depends on Steric Effects on the Surface
2016
The chemoselective hydrogenation of acrolein on Pt(111) and Pd(111) surfaces is investigated employing density functional theory calculations. The computed potential energy surfaces together with the analysis of reaction mechanisms demonstrate that steric effects are an important factor that governs chemoselectivity. The reactions at the C=O functionality require more space than the reactions at the C=C functionality. Therefore the formation of allyl alcohol is more favorable at low coverage, while the reduction of the C=C bond and the formation of propanal becomes kinetically more favorable at higher coverage. The elementary reaction steps are found to follow different reaction mechanisms,…
L'Analogie chez Aristote
2021
Revue de philosophie dont l’objet est de montrer, d’interroger ou d’évaluer les comparaisons effectives dans les différents champs disciplinaires, Analogia est une publication scientifique annuelle de l’IPC.Chaque numéro réunit un conseil scientifique nouveau chargé de sélectionner les contributions en double aveugle.L’Analogie chez Aristote.Sous la direction d’Emmanuel Brochier.Conseil scientifique :- Katerina Ierodiakonou (Genève – Athènes)- André Laks (Paris)- Benjamin C. Morison (Princeton)- Jean-Luc Solère (Boston)Sommaire :- Présentation, par Emmanuel Brochier, p. 5 ;- Christof Rapp : "Spotting similarities between disparate items" Observations on the use of analogy in Aristotle’s met…