Spectroscopic evaluation of chalcone derivatives and their zinc metal complexes: A combined experimental and computational approach studying the interactions of the complexes with the serum albumin

摘要

Three chalcone derivatives (L-1, L-2, L-3) were synthesized using Claisen-Schmidt condensation reaction. Their molecular structures and spectroscopic properties (IR, UV-vis, (HNMR)-H-1), were calculated at B3LYP level. Electrostatic interactions and HOMO-LUMO properties were calculated using TD-DFT method. Molecular docking was used to compare the HSA (human serum albumin) interactions with the ligands and their Zn complexes (C-1, C-2, C-3) which were synthesized by interaction between the ligands and the Zn (II) ion in a 2:1 M ratio. Elemental analysis, FT-IR, and UV-Vis spectroscopy studies investigated the structure of the synthesized complexes. UV-Vis, molecular docking and molecular dynamics were used to study the interactions of the Zn complexes with the BSA (bovine serum albumin). The biological activity of the Zn-Chalcone complexes was generally higher than the chalcones when evaluated spectroscopically and theoretically. (C) 2021 Elsevier B.V. All rights reserved.