Over the past decade, the chemical behavior of flavonoids as antioxidants has become the subject ofintense experimental research. Plants represent a main source of natural antioxidants that might serveas leads for the development of novel drugs. Malva sylvestris L. known to have various medicinalproperties since several decade ago, were evaluated for their antioxidant compounds ,Most of thesebi...

Solution state structure and hydrogen bonding in 4and 5-methoxysalicylaldehyde 4-phenylthiosemicarbazones, 1 and 2, have been studied by a combined use of NMR spectroscopy and DFT calculations. It has been shown that both compounds existed in hydroxy-thione tautomeric form in solution as previously found in solid state. Two kinds of hydrogen bonds were found to exist in solution, i.e. intraand ...

p53 is one of the gene that has important role in human cell cycle and in the human cancers too.models of codon substitution make it possible to separate mutational biases in the dna fromselective constraints on the protein, and offer a great advantage over amino acid models forunderstanding the evolutionary process of proteins and protein-coding dna sequences. in thiswork, we investigated abou...

The moleculer geometric optimization of 3-Methyl-4-[3-ethoxy-(2-p-metilbenzenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one compound was obtained using HF method and B3LYP, B3PW91 functionals in DFT at the 6-31G(d,p) basis sets. experimental spectral investigations molecule performed FT-IR values 1H/13C-NMR chemical shifts. Computational IR data determined Veda4f program. The...

Polyhedral Oligomeric Silsesquioxanes (POSSs) are a class of hybrid structures synthesized through hydrolytic condensation (Sol-Gel method) of trifunctional silane monomers under specific conditions. Octavinyl silsesquioxane (OVS) nanostructures are comprised of a rigid inorganic silica core surrounded by vinyl functional groups with an under-developed synthesis procedure. Generally, POSS morph...

Specifically designed co-solvent mixtures are an efficient way to enhance the kinetics of enzyme-catalyzed reactions without compromising enzyme stability; among them, several deep eutectic solvents have emerged as exciting for biocatalytic reactions. DESs nature allows one tailor enzyme-co-solvent interactions by using constituents diverse functional groups. In this work, influence co-solvents...

A series of aminoglycoside-capped macrocyclic structures has been prepared using intramolecular bis-tethering of neomycin on three aromatic platforms (phenanthroline, acridine, quinacridine). Based on NMR and calculations studies, it was found that the cyclic compounds adopt a highly flexible structure without conformational restriction of the aminoglycoside moiety. FRET-melting stabilization m...

Solvent modeling became a standard part of first principles computations of molecular properties. However, a universal solvent approach is particularly difficult for the nuclear magnetic resonance (NMR) shielding and spin-spin coupling constants that in part result from collective delocalized properties of the solute and the environment. In this work, bulk and specific solvent effects are discu...

We have designed and synthesized a new ligand, 6-(2-pyridinyl)-4-[3'-(3-pyridinyl)[1,1'-biphenyl]-3-yl]-2,2'-bipyridine (2). 2 reacted with Pt(cod)(MeCN)(2)(BF(4))(2) to quantitatively give the molecular dimer, 1.BF(4) (2(2).Pt(II)(2).4BF(4)(-)), by self-assembly. The (1)H NMR and UV-vis titration showed that the complexation affinity of 1.BF(4) toward benzenediol guests decreases in the order ...

change is the greatest. Indeed, in that orientation the C3 hydroxyl group is directed toward the acetamido group (rather than away from it), and the intramolecular interactions stabilizing such an orientation would become more significant as the solvent polarity is lowered. Evidence supporting such a hypothesis, independent of the present theoretical model, is presented in Table 11, which displ...