Abstract
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.