The paper presents a theoretical study among molecular modeling of the main non-steroidal thiazine anti-inflammatory drugs and the possibility of obtaining supramolecular systems formulations based on natural cyclodextrin complexes. The main anti-inflammatory compounds, guest structures – piroxicam, meloxicam, tenoxicam, and isoxicam – were builded, molecular modeled, and conformationally analyzed; the natural α- and β-cyclodextrin structures – host structures – were studied in the same way. For both structure types the most stable conformations were used in host-guest interaction analysis (docking experiments), which could conduct to pharmaceutical formulations with controlled release properties. Further, quantitative structure – activity relationships were obtained in the anti-inflammatory benzothiazine class.
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