| Sumario: | 3α,14α,22R,25-Tetrahydroxy-5β(H)-cholest-7-en-6-one, or 3-epi-2-deoxyecdysone, was isolated from the aerial parts of the Kazakhstani plant Acanthophyllum gypsophiloides Regel. Quantum-chemical calculations of the molecules using density functional theory (DFT) and ONIOM (a hybrid method combining quantum and molecular mechanics) were carried out to investigate the stability and properties of the inclusion complex of 3-epi-2-deoxyecdysone with β-cyclodextrin. Directed synthesis was performed, and supramolecular complex formation of the phytoecdysteroid with β-cyclodextrin was studied by NMR spectroscopy. The analgesic and anti-inflammatory activities of the resulting complex were evaluated. [Display omitted]
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