Synergistic experimental and computational insights into the biopotential of vanadium Schiff base complexes

This work details the synthesis of three vanadium metal complexes derived from Schiff base ligands of paeonol, lawsone, and naringenin. Various spectral techniques like UV–Vis, infrared, mass spectrometry, and Electron Paramagnetic Resonance (EPR) were employed to characterize the compounds, confirming their square pyramidal geometry and other structural characteristics. The DNA binding affinity and interaction modes of the complexes were explored through electronic absorption, cyclic voltammetry, and viscosity measurements, revealing both intercalative and groove-binding behaviors. The antimicrobial activity of the vanadium complexes against various bacterial and fungal species denotes an enhanced antimicrobial profile compared to their ligands. Due to the well-known antidiabetic properties of vanadium and its metal complexes, all the complexes were evaluated for their antidiabetic activity using α-amylase and α-glucosidase inhibition assays. Among the compounds, vanadium complex incorporating naringenin was found to have greater antidiabetic efficacy. Additionally, density functional theory calculations using Gaussian-09 software provided optimized structures, reactivity descriptors, and structural parameters. Drug-likeness and ADME (absorption, distribution, metabolism, and excretion) profiles were preliminarily assessed via the SWISSADME online platform. Findings from the in vitro DNA and antidiabetic studies were further validated by molecular docking analyses involving nucleic acid (PDB ID: 1-BNA), α-amylase (PDB ID: 1AMY), and α-glucosidase (PDB ID: 3W37).