Synthesis, spectroscopic characterization, biological activity, DFT and molecular docking study of novel 4-hydroxycoumarine derivatives and corresponding palladium(II) complexes

التفاصيل البيبلوغرافية
العنوان: Synthesis, spectroscopic characterization, biological activity, DFT and molecular docking study of novel 4-hydroxycoumarine derivatives and corresponding palladium(II) complexes
المؤلفون: Žiko Milanović, Dragana S. Šeklić, Srećko R. Trifunović, Edina H. Avdović, Ana Amić, Ljiljana R. Čomić, Zoran Marković, Marko N. Živanović, Ivana D. Radojević
المصدر: Inorganica Chimica Acta. 504:119465
بيانات النشر: Elsevier BV, 2020.
سنة النشر: 2020
مصطلحات موضوعية: 010405 organic chemistry, Stereochemistry, chemistry.chemical_element, Biological activity, Carbon-13 NMR, 010402 general chemistry, Antimicrobial, 01 natural sciences, Yeast, 0104 chemical sciences, Inorganic Chemistry, Hydrophobic effect, chemistry, Docking (molecular), Materials Chemistry, Proton NMR, Physical and Theoretical Chemistry, Palladium
الوصف: In the present manuscript, palladium(II) complexes (C1, C2) with newly synthesized coumarine ligands 3-(1-((3-chlorophenyl)amino)ethylidene)-chroman-2,4-dione (L1) and 3-(1-((4-chlorophenyl)amino)ethylidene)-chroman-2,4-dione (L2) were prepared and structurally characterized by spectroscopic techniques (FT-IR, 1H NMR, 13C NMR) in combination with elemental analysis and theoretical methods (DFT). The structures of all compounds were fully optimized using the B3LYP-D3BJ theoretical method. Cytotoxic activity of investigated compounds was tested against two cells lines (human colorectal carcinoma, HCT-116, and human fibroblast lung MRC-5), while their antimicrobial activity was screened against nine strains of pathogenic bacteria, five mould species and two yeast species. Unfortunately, their cytotoxic and antibacterial activities were weak. Docking studies for all compounds with epidermal growth factor receptor (EGFR) were performed. It was found that hydrophobic interactions that include chlorine atom have somewhat lower values of the pairwise interaction energies compared to the purely hydrophobic interactions. In addition, it was found the chlorine atom in the para position contributes to the slightly higher binding free energy and lower values of constant of inhibition.
تدمد: 0020-1693
DOI: 10.1016/j.ica.2020.119465
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::336aece22a152699840d82961aa138f8
https://doi.org/10.1016/j.ica.2020.119465
Rights: CLOSED
رقم الانضمام: edsair.doi...........336aece22a152699840d82961aa138f8
قاعدة البيانات: OpenAIRE
الوصف
تدمد:00201693
DOI:10.1016/j.ica.2020.119465