Structural, conformational and therapeutic studies on new thiazole complexes: drug-likeness and MOE-simulation assessments

A series of new complexes derived from Pd(II), Cu(II) and Fe(III) ions reacted with thiazole derivative (HL, CPTP) was prepared. Structures of all new compounds were characterized and confirmed using analytical and spectroscopic (IR, UV–Vis and 13C&1H NMR) techniques. All complexes have non-electrolytic nature based on molar conductance measurements. TGA was executed to confirm the presence of water molecules inside or outside the coordination sphere as well as the mono-nuclear feature of isolated complexes. Accordingly, thermo kinetic parameters were calculated for all decomposition steps. The obtained analytical data regarding complexation in solution, molar ratio and continuous variation methods suggest 1 M:1 L molar ratio. The oriented structures using advanced program assert on best distribution for coordinating sites (NH& NH2). Moreover, electrostatic potential map as well as iso-surface with array plot of ligand reflects high nucleophilic feature with reduced outer contour on two coordinating sites. In vitro antimicrobial, anticancer and antioxidant activities of ligand and its complexes were checked. All complexes exhibited superiority on free ligand in successful treatment, specifically CPTPPd complex. Drug-likeness as well as MOE-docking simulation outcomes indicates promising inhibitory feature of CPTPPd and CPTPCu complexes, in agreement with in vitro results.