Search results for "combinatorial"
showing 10 items of 1208 documents
Applying pattern recognition methods plus quantum and physico-chemical molecular descriptors to analyze the anabolic activity of structurally diverse…
2008
The great cost associated with the development of new anabolic-androgenic steroid (AASs) makes necessary the development of computational methods that shorten the drug discovery pipeline. Toward this end, quantum, and physicochemical molecular descriptors, plus linear discriminant analysis (LDA) were used to analyze the anabolic/androgenic activity of structurally diverse steroids and to discover novel AASs, as well as also to give a structural interpretation of their anabolic-androgenic ratio (AAR). The obtained models are able to correctly classify 91.67% (86.27%) of the AASs in the training (test) sets, respectively. The results of predictions on the 10% full-out cross-validation test al…
Synthesis, stability and spectral behavior of fluorogenic sulfone-pyronin and sulfone-rosamine dyes
2018
International audience; The first synthesis of sulfone-pyronin and sulfone-rosamine dyes bearing optically tunable primary amino groups (acting as fluorogenic centers) is presented. Sulfone analogs of xanthene-based fluorophores have recently been highlighted as a new class of near-infrared (NIR) fluorescent dyes (Liu et al. ACS Appl Mater Interfaces 2016; 8(35):22953-62), and the availability of fluorogenic derivatives is essential for the rapid construction of “turn-on” reactive probes for chemoselective bioimaging. However, these fluorescent anilines have been found to be unstable in aqueous physiological conditions due to the marked electrophilicity of their meso-position and hence its …
Synthesis of new asymmetric xanthene dyes via catalyst-free SNAr with sulfur nucleophiles
2014
Addition of a single functional handle to the tricyclic moiety of fluorescein results in asymmetric xanthene dyes. Our synthesis of a new class of asymmetric xanthenes proceeds via an unusual SNAr with sulfur nucleophiles on electron rich aromatic xanthenes scaffolds in the absence of a metal catalyst. The resulting 3'-thioethers exhibit high photostability and are conveniently converted into reactive dyes for macromolecule labelling.
Non-Planar and Flexible Hole-Transporting Materials from Bis-Xanthene and Bis-Thioxanthene Units for Perovskite Solar Cells
2019
Two new hole-transporting materials (HTMs), BX-OMeTAD and BTX-OMeTAD, based on xanthene and thioxanthene units, respectively, and bearing p-methoxydiphenylamine peripheral groups, are presented for their use in perovskite solar cells (PSCs). The novelty of the newly designed molecules relies on the use of a single carbon-carbon bond ‘C−C’ as a linker between the two functionalized heterocycles, which increases the flexibility of the molecule compared with the more rigid structure of the widely used HTM spiro-OMeTAD. The new HTMs display a limited absorbance in the visible region, due to the lack of conjugation between the two molecular halves, and the chemical design used has a remarkably i…
ChemInform Abstract: Synthesis of New Asymmetric Xanthene Dyes via Catalyst-Free SNAr with Sulfur Nucleophiles.
2014
Addition of a single functional handle to the tricyclic moiety of fluorescein results in asymmetric xanthene dyes. Our synthesis of a new class of asymmetric xanthenes proceeds via an unusual SNAr with sulfur nucleophiles on electron rich aromatic xanthenes scaffolds in the absence of a metal catalyst. The resulting 3′-thioethers exhibit high photostability and are conveniently converted into reactive dyes for macromolecule labelling.
2,3-Dihydro-1,2,6-thiadiazine 1-Oxides by Biginelli-Type Reactions with Sulfonimidamides under Mechanochemical Conditions.
2021
Biginelli-type multicomponent reactions (MCRs) with NH-free sulfonimidamides provide 2,3-dihydro-1,2,6-thiadiazine 1-oxides in high yields. The couplings are performed in a planetary ball mill under solvent-free mechanochemical conditions. Acetic acid or ytterbium triflate are used as catalysts. A representative product was characterized by X-ray single crystal structure analysis revealing molecular details of the highly functionalized three-dimensional heterocycle. Further product modifications lead to additional structural scaffolds.
Probing the Conformational States of a pH-Sensitive DNA Origami Zipper via Label-Free Electrochemical Methods
2021
Funding Information: Financial support from EPSRC DTP (grant EP/R513349/1), the Emil Aaltonen Foundation, the Sigrid Jusélius Foundation, the Jane and Aatos Erkko Foundation, and the Vilho, Yrjö and Kalle Väisälä Foundation of the Finnish Academy of Science and Letters is gratefully acknowledged. This work was carried out under the Academy of Finland Centers of Excellence Programme (2014–2019). We acknowledge the provision of facilities and technical support by Aalto University Bioeconomy Facilities and OtaNano—Nanomicroscopy Center (Aalto-NMC) and Micronova Nanofabrication Center. Publisher Copyright: © 2021 The Authors. Published by American Chemical Society DNA origami structures represe…
Perfluoroketene dithioacetals and perfluorodithiocarboxylic acid derivatives: Versatile tools for organofluorine synthesis
2007
Perfluoroketene dithioacetals are simple and versatile compounds that can be transformed into a large variety of trifluoromethyl derivatives, in particular aza- and thiaheterocycles, perhalodithiocrotonic esters, and fluorinated dithiol thiones. These unsaturated perfluorodithioesters and analogs give interesting polar cycloaddition reactions whose mechanism is strongly influenced by the fluorine substitution. This substitution plays an important role in the reactivity of saturated perfluorodithiocarboxylic acids as well. Except for the carbophilic addition of allyl Grignard reagents to perfluorocarboxamides, a domino thiophilic addition-fluoride elimination was the main reaction process. I…
Whole mirror duplication-random loss model and pattern avoiding permutations
2010
International audience; In this paper we study the problem of the whole mirror duplication-random loss model in terms of pattern avoiding permutations. We prove that the class of permutations obtained with this model after a given number p of duplications of the identity is the class of permutations avoiding the alternating permutations of length p2+1. We also compute the number of duplications necessary and sufficient to obtain any permutation of length n. We provide two efficient algorithms to reconstitute a possible scenario of whole mirror duplications from identity to any permutation of length n. One of them uses the well-known binary reflected Gray code (Gray, 1953). Other relative mo…
Étude de statistiques combinatoires et de leur impact en optimisation évolutionnaire
2021
This thesis studies combinatorial objects, with both an algorithmic and a combinatorial point of view. In the combinatorial part, we take care first, the enumeration of Catalan words avoiding pairs of patterns of length three, presenting the proofs of each case with various enumeration methods. Catalan words are particular growth-restricted words counted by the eponymous integer sequence. More precisely, we systematically explore the structural properties of the sets of words under consideration and give enumerating results by constructive bijections or bivariate generating functions with respect to the length and descent number. Then, we study a sorting machine using two stacks in s…