Fluoroquionolones and their complexes with metal ions, studied with density functional theory

These are structures of drug-ion complexes described in the manuscript "Fluoroquionolones and their complexes with metal ions, studied with density functional theory".

The ions are Mg2+, Ca2+, Mn2+, Fe3+ and Zn2+.

Tetracycline complexes, tetracycline:ion:water 2:1:6. Tetracyclines in base form (-1 charge)A single ciprofloxacin, together with a single ion, as optimised in SMDTwo molecules of ciprofloxacin, together a single ions, as optimised in SMDCiprofloxacin complexes with ions and water, ciprofloxacin:ion:water 1:1:6 and 2:1:6Structures of the solvated ions, used as referenceStructures of the drugs alone