Novel complexes derived from tetra-(2-pyridyl) pyrazine (TPPZ): Spectroscopic, DFT, molecular docking, and biological studies

Abstract

In continuation of our previous study to synthesize a series of novel complexes isolated from polypyridyl-azine as the main ligand (tetra-(2-pyridyl) pyrazine (TPPZ)) or in the presence of co-ligand, mono and polymetallic chelates such as [Cu(TPPZ)(SCN)Cl] (1), [Ag2(TPPZ)(NO3)2]. H2O (2) and [(OsO2)3(TPPZ)].2·5H2O.C2H4Cl2(3) were synthesized and characterized. In addition, a series of VO2+ complexes, [(VO)2(TPPZ)OH(SO4)0.5][(VO)4(OH)10].H2O (4), [(VO)2(TPPZ)EtOH.SO4][(VO)2(SO4)3dipy].12.H2O (5), and [VO(acac)(HTPPZ)]2Cl.CH3CN (6) was investigated in detail. Crystal data of Cu(II) complex (1) indicates monoclinic, P21/a, a = 10.6983(3) Å, b = 19.9128(9) Å, c = 11.5958(5) Å, α = γ = 90.00° ≠ β = 108.819(3), V = 2338.2 (2) Å3 and Z = 4. The chelates were characterized by elemental analyses and spectral (FTIR, electronic, and EPR) studies. Also, cyclic voltammetry studies were investigated. The modeling study of TPPZ and their complexes were approved with the Gaussian09 program in DFT/B3LYP. Os4+ and VO2+-mono complexes show superiority as promising anticancer agent for the PC-3 cell lines. Molecular modeling is utilized to examine the molecular characteristics and binding propensity of ligands and their complexes with 3s7s and 3IG7 protein and to signify inhibitory strength.