Palladium(II)-quinoxaline based complexes: DNA/BSA binding, DFT, docking and anticancer activity

Substituted quinoxaline-based ligands (L-1-L-6) and Pd (II) complexes were synthesized. H-1/C-13 NMR, mass, and IR spectroscopy were used to characterize ligands and metal complexes. Structure optimization of compounds was performed using Gaussian. The newly synthesized compounds were tested for a variety of biological studies. The binding ability between complexes and CT-DNA/ protein was determined by UV-Vis spectroscopy, viscosity studies, and docking analysis; implying the intercalation mode of DNA binding. The antibacterial potency of the compounds was tested on the different types of bacteria (Gram + ve/-ve bacteria). The lower MIC of Pd(II) complexes represents the higher potency of complexes than ligands. Cytotoxicity of the produced compounds was assessed on brine shrimp. The ligands and complexes have LC50 values ranging from 7.64 to 11.45 lg/mL and 5.63-7.54 lg/mL, respectively. The cell antiproliferative nature of the compounds was checked on the MCF-7 cancer cell and the IC50 value is comparable to standard drug. Copyright (c) 2022 Elsevier Ltd. All rights reserved.