Spectroscopic and molecular structure characterization of Cu(II), Co(II), Ni(II) and Fe (III) amoxicillin antibiotic drug complexes in alcoholic media

Herein, this paper aimed to preparation, molecular structure characterizations, spectroscopic and thermal studies of Cu(II), Co(II), Ni(II) and Fe(III) chelates of amoxicillin (AMX) antibiotic drug. The stoichiometry of 1:2 (Metal:AMX) complexes were explained by micro-analytical analyses and spectroscopic tools (e.g., FT-IR, ESR and UV-vis.). The values of molar conductance for the AMX complexes dissolved in dimethylsulfoxide led to electrolytic behavior. These outcome data prove that AMX acts with mentioned metal chlorides as a tri-dentate chelate through -NH2, -NH, and oxygen of carbonyl beta-lactam groups. The general formula of AMX complexes can be summarized as [M(AMX-Na)2]center dot xCl center dot yH(2)O (where M = Cu2+ (x = 2,y = 4), Co2+} (x = 2,y = 2), Ni2+ (x = 2, y = 1) and Fe3+ (x = 3, y = 0). The activation thermodynamic parameters E*, Delta S*, Delta H* and Delta G* were estimated using two official methods as Coats-Redfern and Horowitz-Metzger dependent on thermogravimetric curves. The molecular structure of AMX drug was optimized by HF method with 3-21G basis. The molecular docking analysis was carried out using the receptor of prostate cancer mutant 2Q7K-hormone. (C) 2016 Elsevier B.V. All rights reserved.