Facile Synthesis, DFT Calculations, ADMET Analysis, In Silico, and In Vitro Biological Evaluation of Metal Complexes Derived From O and N Donor Quinoxaline Schiff Bases

ABSTRACT The present study involves the synthesis, computational, In silico and In vitro biological evaluation of O and N donor quinoxaline schiff base ligands ( L1 and L2 ) and their metal (Co (II), Cu (II), Zn (II)) complexes. The structural confirmation of ligands and metal complexes was done by FTIR, UV, 1 HNMR, 13 CNMR and elemental analysis. Further, density functional theory (DFT) was performed to find out UV/Visible, FTIR, FMO, and NBO analysis of ligands and metal complexes. The computational results validated the experimental results. The anticancer potential of ligands and metal complexes was checked by SSDNA and BSA binding. High value of DNA binding constant (k b = 2.19 × 10 6 M −1 ( CoL1 ), 1.15 × 10 6 M −1 ( CuL1 ), 1.25 × 10 6 M −1 ( ZnL1 ), 1.929 × 10 6 M −1 ( CoL2 ), 0.157 × 10 6 M −1 ( CuL2 ), 0.854 × 10 6 M −1 ( ZnL2 ) of complexes showed greater interaction with DNA than ligands (k b = 1.3 × 10 5 M −1 ( L1 ), (3.50 × 10 4 M −1 ( L2 ). An anti‐diabetic (In vitro) study of ligands and metal complexes was done by using α‐amylase and HI (human insulin) bindings. The α‐amylase inhibition (%) (94.2 ± 0.20 ( CoL1 ), 91.2 ± 0.34 ( CuL1 ), 92.5 ± 0.26 ( ZnL1 ), 92.92 ± 0.40 ( CoL2 ), 88.06 ± 1.80 ( CuL2 ), 91.40 ± 0.35 ( ZnL2 )) showed that complexes have greater efficiency to control diabetes than L1, L2 and control (metformin). Pharmacokinetics/ADMET analysis was performed. Molecular docking against (DNA, BSA, and α‐amylase) was performed; the obtained results were similar to experimental calculations.