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      Quantitative structure-cytotoxicity relationship of newly synthesized tropolones determined by a semiempirical molecular-orbital method (PM5).

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          Abstract

          A semiempirical molecular-orbital method (CONFLEX/PM5) was applied to delineate the relationship between the cytotoxicity (evaluated by 50% cytotoxic concentration, CC(50)) of twenty-four tropolone-related compounds and their molecular weight or one of the following eleven chemical descriptors: the heat of formation (COSMO, non-COSMO; kcal/mole), stability of hydration (=COSMO-nonCOSMO (DeltaH); kcal/mole), dipole moment (D), hydrophobicity (log P), highest occupied molecular orbital energy (E(HOMO); eV), lowest unoccupied molecular orbital energy (E(LUMO); eV), absolute hardness [eta=(E(LUMO)-E(HOMO))/2; eV)], absolute electron negativity [chi=-(E(LUMO)+E(HOMO))/2; eV], reactivity index (omega=chi(2)/2eta; eV), surface area (A(2)) and volume (A(3)) of the molecule. No good correlation was found with the unseparated twenty-four compounds all together, but modest to high correlation was found after separation into three different groups of compounds, depending on the structural similarity. Particular descriptors could be used to evaluate the biological activity of newly synthesized tropolones.

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          Author and article information

          Journal
          Anticancer Res.
          Anticancer research
          1791-7530
          0250-7005
          Jan 2010
          : 30
          : 1
          Affiliations
          [1 ] Division of Basic Chemistry, Department of Oral Biology and Tissue Engineering, Meikai University School of Dentistry, Sakado, Saitama 350-0283, Japan. mariko@dent.meikai.ac.jp
          Article
          30/1/129
          20150627
          3fd4e586-c96f-494e-b0ef-6b37d56cbf55
          History

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