Search results for "combinatorial"
showing 10 items of 1208 documents
ChemInform Abstract: Selective Synthesis of Partially Protected Nonsymmetric Biphenols by Reagent- and Metal-Free Anodic Cross-Coupling Reaction.
2016
The oxidative cross-coupling of aromatic substrates without the necessity of leaving groups or catalysts is described. The selective formation of partially protected nonsymmetric 2,2'-biphenols via electroorganic synthesis was accomplished with a high yield of isolated product. Since electric current is employed as the terminal oxidant, the reaction is reagent-free; no reagent waste is generated as only electrons are involved. The reaction is conducted in an undivided cell, and is suitable for scale-up and inherently safe. The implementation of O-silyl-protected phenols in this transformation results in both significantly enhanced yields and higher selectivity for the desired nonsymmetric 2…
Preparation of Indoles from α-Aminonitriles: A Short Synthesis of FGIN-1-27
2006
α-Aminonitriles derived from 2-aminocinnamic acid esters and amides can be cyclized under basic conditions to furnish substituted indole-3-acetic acid derivatives in quantitative yield. The reaction provides a simple access to a class of biologically active compounds.
Superposing significant interaction rules (SSIR) method: a simple procedure for rapid ranking of congeneric compounds
2020
The Superposing Significant Interaction Rules (SSIR) method is revised and implemented. The method is a simple combinatorial procedure, which deals with in situ generated rules among a dichotomized congeneric molecular family, selecting the most probabilistically relevant ones. The mere counting of the number of relevant rules attached to new compounds generates a molecular ranking useful for database filtering, refinement and prediction. The algorithm only needs for a symbolic molecular representation and this allows for mining the database in a confidential manner. Third parties will not know the real compounds that are on the way to be worked out. The procedure is tested for a complete s…
Synthesis and characterization of polyaspartamide copolymers obtained by ATRP for nucleic acid delivery
2014
Abstract Nucleic acid molecules such as small interfering RNAs (siRNAs) and plasmidic DNAs (pDNAs) have been shown to have the potential to be of therapeutic value in different human diseases. Their practical use is however compromised by the lack of appropriate release systems. Delivered as naked molecules, siRNAs/pDNAs are rapidly degraded by extracellular nucleases thus considerably reducing the amount of molecule which can reach the target cells. Additionally, the anionic charge of the phosphate groups present on the siRNAs/pDNAs backbone, disfavors the interaction with the negatively charged surface of the cell membrane. In this paper we describe the generation of a novel polymer able …
ChemInform Abstract: Di- and Tricationic Organic Salts: An Overview of Their Properties and Applications
2014
During recent years growing interest has been devoted to the synthesis and applications of polycationic organic salts. Among them, di- and tricationic organic salts can be considered the natural evolution of monocationic ones. These last have given rise to the large class of ionic liquids. In the cases of di- and tricationic organic salts, the potential to change their structural features simply by varying the properties either of the charged heads or of the spacers separating them provides the opportunity to obtain materials suitable for different applications. This review article highlights recent progress in the study of the properties of di- and tricationic organic salts, as well as in …
ChemInform Abstract: Silica-Supported HgSO4/H2SO4: A Convenient Reagent for the Hydration of Alkynes under Mild Conditions.
2010
The inexpensive reagent allows isolation of the products by simply filtering and evaporating the solvent.
Programmed Formation of HCN Oligomers through Organosulfur Catalysis
2021
An efficient, inexpensive, and reliable synthesis of diaminomaleonitrile (DAMN, 1) is described starting from readily available acetone cyanohydrin as the source of hydrogen cyanide (HCN). Diaminomaleonitrile (DAMN) is known to be an important intermediate in heterocyclic and medicinal chemistry as well as being a possible precursor for the origin of life's hypothesis within prebiotic chemistry. The mechanism of its formation through organosulfur catalysis has been investigated by electrospray ionization mass spectrometry (ESI-MS) using two newly synthesized cationic "marker" molecules as a tool that allows for sensitive detection. As a result, the proposed mechanism of a thiocyanate-mediat…
Synthesis, Characterization, and Saccharide Binding Studies of Bile Acid − Porphyrin Conjugates
2007
Synthesis and characterization of bile acid-porphyrin conjugates (BAPs) are reported. Binding of saccharides with BAPs in aqueous methanol was studied by monitoring changes in the visible absorption spectral of the porphyrin-moieties. Although these studies clearly showed absorbance changes, suggesting quite high if non-selective binding, the mass spectral studies do not unambiguously support these results.
Using Chemical Structural Indicators for Periodic Classification of Local Anaesthetics
2011
Algorithms for classification and taxonomy based on criteria as information entropy and its production are proposed. Some local anaesthetics, currently in use, are classified using five characteristic chemical properties of different portions of their molecules. Many classification algorithms are based on information entropy. When applying the procedures to sets of moderate size, an excessive number of results appear compatible with data and the number suffers a combinatorial explosion. However, after the equipartition conjecture one has a selection criterion between different variants resulting from classification between hierarchical trees. Information entropy and principal component anal…
Robust dynamic cooperative games
2009
Classical cooperative game theory is no longer a suitable tool for those situations where the values of coalitions are not known with certainty. Recent works address situations where the values of coalitions are modelled by random variables. In this work we still consider the values of coalitions as uncertain, but model them as unknown but bounded disturbances. We do not focus on solving a specific game, but rather consider a family of games described by a polyhedron: each point in the polyhedron is a vector of coalitions’ values and corresponds to a specific game. We consider a dynamic context where while we know with certainty the average value of each coalition on the long run, at each t…