Elaborated molecular docking and DFT/B3LYP studies for novel sulfa drug complexes, spectral and antitumor investigations

Abstract

A new series of drug complexes from sulfa was prepared using Mn(II), Co(II), Ni(II), Cu(II), Zn(II) and Pt(II) ions. The isolated complexes are deliberately illustrated using spectral, thermal and different theoretical tools. The bidentate mode of coordination is proposed with all complexes. The octahedral configuration is the main structural formula proposed except d8 systems. Significant parameters derived from spectra were deducted to assert on the proposed configurations. XRD and TEM tools display a great conformity in-between for proposing the nano-crystallite sizes of all investigated compounds. Implementing Gaussian 09 program for structural formulas used to obtain the optimized forms. Applying DFT/B3LYP method, the frontier energy gaps were calculated and other important theoretical parameters. Utilizing molecular docking by AutoDock tools used to explain the experimental behavior of organic compounds toward the microorganisms from theoretical visualization. The docked complexes for 4ynu, 4d7h, 1zap, 1ecl, 3e5a, 1y0k and 1bqb protein receptors were investigated and the different energies were calculated. Pt(II), Zn(II) and Cu(II) complexes display significant inhibition for all microorganisms used in biological investigation. Moreover, the IC50 calculated represent the distinguish priority of Ni(II) and Co(II) complexes in overcoming liver cancer.