THEORETICAL DENGUE TARGET VITAMIN B6 BASED ZN(II) AND V (IV) MIXED-LIGAND COMPLEXES

Abstract

The Schiff base transition metal complexes, Zn(II) and V(IV) (1-2) were synthesized using pyridoxal based ligand by refluxing with corresponding metal salts. The synthesized ligand and metal complexes were characterized by using various spectral methods like IR, UV-Vis and mass spectrometry. The synthesized metal complexes were docked with human DNA (PDB I.D: 1BNA) and dengue protein virus (PDB ID: 2VBC) using auto dock software tools version 1.5.6 and pymol. The binding of the ligand and biomolecule in grid point value of x × y × z directions of 90 × 90 × 90 and a grid space group value of 0.380 Å. The binding energy values of the metal complexes were respectively -8.1 and -6.2 kcal mol–1 towards B-DNA, while the binding energy values of the metal complexes were found to be -8.8 and -8.9 kcalmol–1, respectively towards NS3 protease-helicase.