Results 1 to 10 of about 49 (46)

A study of substituent effects on the NH bond in alkyl and aryl 4,6-disubstituted-3-cyano-2-pyridones [PDF]

Journal of the Serbian Chemical Society, 2007
Substituent effects on the IR stretching frequencies and 1H-NMR chemical shifts of the pyridone NH group in 4- and 6-disubstituted alkyl and aryl 3-cyano- 2-pyridones were investigated.
Mišić-Vuković Milica, Jovanović Slobodanka, Mijin Dušan, Csanadi Janos, Đoković Dejan   +4 more
doaj   +3 more sources

Allosteric modulators of solute carrier function: a theoretical framework

Frontiers in Physiology, 2023
Large-scale drug screening is currently the basis for the identification of new chemical entities. This is a rather laborious approach, because a large number of compounds must be tested to cover the chemical space in an unbiased fashion.
D. Boytsov, K. Schicker, E. Hellsberg, M. Freissmuth, W. Sandtner   +4 more
doaj   +1 more source

Residue-based correlation between equilibrium and rate constants is an experimental formulation of the consistency principle for smooth structural changes of proteins

Biophysics and Physicobiology, 2023
The consistency principle represents a physicochemical condition requisite for ideal protein folding. It assumes that any pair of amino acid residues in partially folded structures has an attractive short-range interaction only if the two residues are in
Daisuke Kohda, Seiichiro Hayashi, Daisuke Fujinami   +2 more
doaj   +1 more source

Substituent effect on IR, 1H and 13C NMR spectral data in n-(substituted phenyl)-2-cyanoacetamides: A correlation study [PDF]

Chemical Industry and Chemical Engineering Quarterly, 2013
Linear free energy relationships (LFER) were applied to the IR, 1H and 13C NMR spectral data of N-(substituted phenyl)-2-cyanoacetamides. A variety of substituents were employed for phenyl substitution and fairly good correlations were obtained using ...
Marinković Aleksandar D., Brkić Dominik, Martinović Jelena S., Mijin Dušan Ž., Milčić Miloš, Petrović Slobodan D.   +5 more
doaj   +1 more source

Assessment of atmospheric distribution of polychlorinated biphenyls and polycyclic aromatic hydrocarbons using polyparameter model [PDF]

Hemijska Industrija, 2011
Results of partial or total destruction of industrial plants, military targets, infrastructure, uncontrolled fires and explosions during the conflict period from 1991 to 1999, at the area of Western Balkans, were large amounts of hazardous organic ...
Turk-Sekulić Maja M., Radonić Jelena R., Vojinović-Miloradov Mirjana B., Šenk Nevena V., Okuka Marija S.   +4 more
doaj   +1 more source

Extended Grunwald-Winstein Analysis - LFER Used to Gauge Solvent Effects in p-Nitrophenyl Chloroformate Solvolysis [PDF]

International Journal of Molecular Sciences, 2008
Specific rates of solvolysis at 25oC for p-nitrophenyl chloroformate (1) are analyzed using the extended (two-term) Grunwald-Winstein equation. For 39 solvents, the sensitivities (l = 1.68±0.06 and m = 0.46±0.04) towards changes in solvent nucleophilicity (l) and solvent ionizing power (m) obtained, are similar to those previously observed for phenyl ...
D’Souza, Malcolm J., Shuman, Kevin E., Carter, Shannon E., Kevill, Dennis N.   +3 more
openaire   +2 more sources

Analysis of the LacI Family Regulators of Erwinia chrysanthemi 3937, Involvement in the Bacterial Phytopathogenicity

Molecular Plant-Microbe Interactions, 2008
Analysis of the regulators of the LacI family was performed in order to identify those potentially involved in pathogenicity of Erwinia chrysanthemi (Dickeya dadantii).
Frédérique Van Gijsegem, Aleksandra Wlodarczyk, Amandine Cornu, Sylvie Reverchon, Nicole Hugouvieux-Cotte-Pattat   +4 more
doaj   +1 more source

QSAR Analysis of Rocaglamide Derivatives Cytotoxic Activities Using LFER Hansch Model

Indonesian Journal of Cancer Chemoprevention, 2010
Rocaglamide derivatives are the compounds which have featuring cyclopenta[b]tetra-hydrobenzofuran skeleton. Until now it includes more than 50 naturally occurring derivatives. They were chosen to be interesting candidates for possible therapeutic agents primarily in the field of cancer chemotherapy due to their cytotoxic activities data against various
Firdayani Firdayani, Susi Kusumaningrum, Doddy Irawan Setyo Utomo, Agung Eru Wibowo, Chaidir Chaidir   +4 more
openaire   +3 more sources

Prediction of Physicochemical Properties of Organic Compounds from 2D Molecular Structure – Fragment Methods vs. LFER Models

CHIMIA, 2006
A large number of models is available to predict physicochemical properties directly from the two-dimensional molecular structure. An alternative to conventional fragment methods is given by linear free-energy relationships (LFERs) employing ...
Gerrit Schüürmann, Ralf-Uwe Ebert, Ralph Kühne   +2 more
doaj   +1 more source

Anion–π interactions influence pKa values

Beilstein Journal of Organic Chemistry, 2011
Five 8-(4-R-phenyl)-1-naphthol derivatives were prepared by PdCl2-catalysed electrophilic aromatic substitution. The pKa' values for these 1,8-disubstituted arene naphthols have been measured in acetonitrile/water (R = NO2, 8.42; R = Cl, 8.52; R = H, 8 ...
Christopher J. Cadman, Anna K. Croft
doaj   +1 more source