Computational Study of Arzanol and Comparison with the General Trends of Acylphloroglucinols

摘要

Arzanol is an acylphloroglucinol isolated from Helichrysum italicum and exhibiting anti-oxidant, antibiotic and antiviral activities. The current work reports the results of a computational study of arzanol carried out in vacuo at the HF and DFT levels and in three different solvents at the HF level. The results show that only one conformer is populated in all the media - the conformer comprising all the stabilizing effects, among which the presence of three intramolecular hydrogen bonds plays dominant role. The results also show good consistency with the general trends identified for acylphloroglucinols, both in vacuo and in solution.