Reverse fragment based drug discovery approach via simple estimation of fragment contributions

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Irradiation of detonation nanodiamonds with γ-rays does not produce long living spin radicals

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Separation technique based on electrophoresis,chromatography and magnetism phenomena: the migration time and peak broadening

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Synthesis of cyclic norspermidine derivative of protohemin IX

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Quantum chemical calculations of hydration electrostatics and electrochemical oxidation potential of cyclic nitroxide radicals

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Hierarchical structure of SERS substrates possessing the silver ring morphology

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New nanomolar negative modulators of AMPA receptors

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Phosphate anion chelation and base-pairing. Design of receptors and carriers for nucleotides and nucleotide analogues

Abstract

A rational approach to the development of effective carriers for the through-membrane transport of GMP (guanosine 5′-monophosphate) at neutral pH is described. The approach detailed is a ditopic one predicated on the use of nucleic acid-base ‘nucleobase’ subunits to provide stabilizing hydrogen bonding interactions and the use of expanded porphyrin anion binding subunits to provide phosphate chelation. Appropriate background studies along with the synthesis of a functioning state-of-the-art system are reported. In addition, the reasons for preparing such GMP transport systems are presented in full.     

Enumeration of substitutional isomers with restrictive mutual positions of ligands: I. Overall counts

We address systematics for the enumeration of substitutional isomers when there is constrained positioning of ligands on a molecular skeleton. One constraint involves ‘restrictive ligands’ where two of the same kind are forbidden to occupy adjacent sites in a molecular skeleton. This may arise because of steric hindrance, or because of groups which in neighbor proximity react to eliminate one. For instance, no pair of –OH groups attach to the same C atom in a molecular skeleton. In another case, malonic acid residues decarboxylate leaving no more than one decarboxylation in each residue. The enumeration with such restrictive ligands may be addressed via a Polya-theoretic cycle index hybridized with the graph-theoretic independence polynomial (when there is just a single such neighbor-excluding ligand and another which is not), while more generally a hybridization with the chromatic polynomial is needed. Another substitional-isomer constraint involves bidentate ligands, with each ligand-part occupying adjacent sites, and possibly also with additional separate unidentate ligands. Here, the set of all pure & mixed such ligand placements is analytically represented by a ‘symmetry-reduced’ matching polynomial (which is a hybrid now of the matching polynomial and Polya’s cycle index). This result gives the generating function for isomer enumeration, taking into account every possible so-restricted assortment of the employed ligands. Here we make such novel hybridizations (for these and other graphtheoretic polynomials) to deal with such oft-encountered chemical problems, which nevertheless transcend typical earlier unconstrained formulizations. Further subsymmetry classification & enumerations, along with examples are considered in a further article.