Antiproliferativna aktivnost glutarimidnih derivata iz baze podataka Nacionalnog instituta za rak, SAD - 3D odnos strukture i aktivnosti nezavisan od poravnavanja molekula

Alignment-free, three dimensional structure-activity relationships (3D QSAR) of the antiproliferative potency of twenty-two glutarimide-containing compounds, taken from National Cancer Institute Developmental therapeutics Program database, toward eight representative human tumour cell lines are reported. The descriptors used in the QSAR study were derived from GRID molecular interaction fields. The obtained models readily detect structural motifs positively or negatively correlated with the potency of the studied compounds toward each cell line. In this way, the pharmacophoric pattern required for high potency of compounds is reported. This pattern can serve as guidance for the design and syntheses of novel congeners, planned to be tested toward human tumour cell lines.U tekstu je opisan odnos strukture i antiproliferativne aktivnosti 22 glutarimidna derivata prema osam reprezentativnih linija humanih tumora. Podaci o strukturi jedinjenja i njihovoj aktivnosti su preuzeti iz baze podataka Nacionalnog Instituta za rak, SAD. Deskriptori, nezavisni od poravnavanja molekula (GRIND-2), korišćeni u proučavanju odnosa strukture i aktivnosti su dobijeni upotrebom programa GRID. Modeli jasno prikazuju strukturne elemente jedinjenja koji se pozitivno ili negativno korelišu sa biološkom aktivnošću. Farmakoforna slika dobijena iz modela će biti korišćena za planiranje novih analoga koji sadrže glutarimidni prsten i za koje se očekuje da će pokazati značajnu antiproliferativnu aktivnost

Redox properties of alkyl-substituted 4-aryl-2,4-dioxobutanoic acids

© 2017 J. Serb. Chem. Soc. This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License (https://creativecommons.org/licenses/by-nc-nd/4.0/).Redox properties of a set of aryldiketo acids (ADKs), small organic molecules that comprise 2,4-dioxobutanoic acid moiety, were studied. Along with well-known HIV-1 integrase (IN) inhibition, ADKs exert widespread biological activities. The aim of this work was to evaluate effects of aryl substitutions on properties of dioxobutanoic moiety that is involved in key interactions with metal ions within active sites of target enzymes. The effect of pH on electronic properties of nine congeners was examined using cyclic voltammetry and differential pulse polarography. Compounds were chosen as a simple set of congeners, bearing Me-groups on phenyl ring which should not be involved in electrochemical reactions, leaving diketo moiety as sole electrophore. Substitution pattern was systematically varied, yielding a set having different torsion between phenyl ring and aryl keto group (Ar-C(O)). Protonation state of ADKs at different pH values was determined from experimentally obtained pKas. The results showed that the equal number of protons and electrons is involved in the oxidation and reduction reactions at the surface of electrode. Quantitative linear correlations between reduction potentials and energies of frontier orbitals, calculated for neutral, monoanionic and corresponding radical anionic species, and steric parameter were found.Peer reviewe

Labeling of the isolated plant cell walls with CdSe Quantum dots

Quantum dots (QDs) are semiconductor nanoparticles with increasing application as fluorescent markers in biology.We investigated structure of the cell walls of different species complexed with CdSe QDs using fluorescence microscopy, fluorescence spectroscopy and FTIR techniques. In the experiments we used the cell walls isolated from three distinct plant species: Arabidopsis thaliana, Acer sp. and Picea omorika. We studied both unlabeled and CdSe-labeled cell walls. Fluorescence spectroscopy and microscopy were used for detection of QDs alone or complexed to the cell walls. Emission spectra were deconvolved using the Nelder–Mead algorithm in Matlab 6.5. We calculated approximate probability distribution (APD) for positions of spectral component maxima. There was certain difference between unlabeled cell walls and those complexed with QDs. The FTIR spectra also show some difference between the complexed and pure cell walls. The results show that structure was changed, but not significantly in reaction with CdSe QDs. These results are promising in context of use of QDs as labels in cell wall studies. The characterization of the complex of cell wall structure with QDs is a part of the study of nanoparticles application in investigations of plant materials