オピエートのフロンティア電子密度の統計解析

概要

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Highest occupied molecular orbitals of 25 opiates are calculated by semi-empirical AM1 molecular orbital calculations.Calculated opiates are morphine, oxymorphone, levorphanol, nalorphine, naloxone, levallorphan, heroin, codeine, etorphine, dihydromorphine, normorphine, pentazocine, apomorphine, buprenorphine, butorpahnol, dihydrocodeine, oxycodone, thebaine, bremazocine, cyclazocine, ketocyclazocine, naloxazone, naltrexazone, oxymorphazone.25 molecules have common molecular skeleton that includes 10 atoms(one nitrogen atom, one oxygen atom and 8 carbon atoms).Electron densities of HOMO on these 10 atoms are used to perform principal component analysis.A plot of the scores of the first and the second principal components classifies 25 opiates into three major groups.The first group includes only ketocyclazocine.The second one consists of 7 molecules.The third one consists of 17 molecules.
滋賀大学の論文