The cyclooxygenase (COX) inhibition activities of the derivatives of 3-phenoxypyran-4-one were analyzed through multiple-regression analysis (MRA). Appropriate physicochemical parameters, identified for the substitutents of phenyl ring, attached to 3-phenoxypyran-4-one moiety were quantitatively correlated with COX-2 and COX-1 inhibition activities of these compounds. The derived significant co...

A new approach, based on the use of fragment Quantum Self-Similarity Measures (MQS-SM) as descriptors of electronic substituent effect in aromatic series, was proposed. The novelty of this approach consists of the fact that the corresponding MQS-SM are not derived, as usual, from ordinary density functions (DF) but from the so-called domain averaged Fermi holes. This approach was applied to the...

In this study, four arylazobenzylidene dyes (a-d) were synthesized with excellent yields in two steps using Knoevenagel condensation and azo-coupling reactions. Absorption spectra of these dyes with different substituents were investigated in organic solvents as a function of solvent polarity. The spectral features of synthesized arylazobenzylidene dyes were described according to azo-hydrazone...

     New derivatives of 2-[2-(2-Chlorophenoxy)phenyl]-1,3,4-oxadiazole as candidates for agonistic effect on benzodiazepine receptors were synthesized. Conformational analysis and superimposition of energy minima conformers of the novel compounds on estazolam, a known benzodiazepine agonist, revealed that the main proposed benzodiazepine pharmacophores were well matched. In pharmacological eval...

     New derivatives of 2-[2-(2-Chlorophenoxy)phenyl]-1,3,4-oxadiazole as candidates for agonistic effect on benzodiazepine receptors were synthesized. Conformational analysis and superimposition of energy minima conformers of the novel compounds on estazolam, a known benzodiazepine agonist, revealed that the main proposed benzodiazepine pharmacophores were well matched. In pharmacological eval...

  A theoretical density functional theory (DFT) study was performed on a series of the neutral N-phenylthiourea substituents (p-OC2H5, p-CH3, m-CH3, H, p-Cl, p-Br, m-Cl, and p-NO2) as the sensor of acetate and fluoride anions. The hydrogen bond character was analyzed as a scale ...

The effect of an exocyclic substituent on the ionization potential of primaquine, an important antimalarial drug, was investigated using density functional theory methods. It was found that an electron-donating group (EDG) makes the ionization potential decrease. In contrast, an electron-withdrawing group (EWG) makes the ionization potential increase. Among all the exocyclic positions, a substi...