18794-99-5Relevant articles and documents
Design and synthesis of novel ribofuranose nucleoside analogues as antiproliferative agents: A molecular docking and DFT study
Atay, ?i?dem Karabacak,Tilki, Tahir,Dede, Bülent
, p. 315 - 326 (2018)
The new analogues of ribofuranose fused heterocyclic compounds were synthesized a series of diazotization, cyclization, coupling and hydrolysis reactions and structures were characterized by spectroscopic methods. To explain the spectroscopic properties in detail, such as molecular geometric parameters, vibrational wavenumbers, HOMO-LUMO energies, 1H NMR chemical shift values and electronic transitions, density functional theory (DFT) calculations were used. The structural and spectroscopic data of the molecules in the ground state were calculated by DFT using B3LYP functional with 6-311G(d,p) basis set. Isotropic chemical shifts were calculated using the gauge-invariant atomic orbital (GIAO) method. Furthermore molecular docking (ligand–protein) simulations were performed to obtain antiproliferative activity of the synthesized ribofuranose nucleoside analogues against epidermal growth factor receptor and vascular endothelial growth factor receptor 2. Full fitness score and binding energy length values revealed that studied three compounds can act as potential inhibitor against selected receptors.
Type II diabetes-related enzyme inhibition and molecular modeling study of a novel series of pyrazolone derivatives
Shetty, Shobhitha,Kalluraya, Balakrishna,Nithinchandra,Peethambar,Telkar, Sandeep B.
, p. 2834 - 2846 (2014/05/06)
Inhibitors of alpha-Amylase are targets for the development of novel drugs for the treatment of diabetes and obesity. Alpha amylase is an enzyme which increases the bio availability of glucose in the blood. Hence, the inhibition effects of alpha amylase of 2-[1-(4-isobutylphenyl)ethyl]-5-methyl-4-[2-(aryl- substituted)hydrazinylidene]-2,4-dihydro-3H-pyrazol-3-one (4a-l) were investigated, among them compounds 4d, 4f, 4a, and 4g have displayed good inhibitory activity. The compounds with significant results were further evaluated for their molecular modeling study using in silico method. The new series of compounds were synthesized by solvent-free microwave irradiation method and were characterized by spectral and analytical data.
Synthesis, characterization and electrochemical behaviour of some substituted 3-arylazo-8-aldehydo-4-methylcoumarins at dropping mercury and glassy carbon electrodes
Kumar, Ashok,Sharma, Pratibha,Sharma, Ravi
, p. 363 - 368 (2007/10/03)
A series of 3-arylazo-8-aldehydo-4-methylcoumarins have been synthesized in excellent yields (80 - 90%) and their structures established on the basis of IR, 1H NMR and elemental analysis. Their purity has been ascertained by chromatographic resolution using acetic acid-toluene (6:4, v/v) as eluent. The electrochemical reduction of 3-arylazo-8-aldehydo-4-methylcoumarins have been studied over a wide pH range at dropping mercury and glassy carbon electrodes. All the compounds found to exhibit well-defined, diffusion-controlled irreversible wave. They give two-electron wave corresponding to the reduction of azo group. On the basis of cyclic voltammetry, coulometry, spectrophotometry, number of protons involved in the rate-determining step, the number of electrons in the reduction and product identification, a plausible reduction mechanism is suggested. Kinetic parameters, i.e. charge-transfer coefficient (αn) and forward rate constant (Kf,h) have also been calculated. The pK values are calculated by polarographic and spectrophotometric method.
