酰胺類化合物與DNA堿基相互作用的理論研究.pdf

1、江南大學(xué)碩士學(xué)位論文酰胺類化合物與DNA堿基相互作用的理論研究姓名：于芳申請學(xué)位級(jí)別：碩士專業(yè)：應(yīng)用化學(xué)指導(dǎo)教師：王海軍20090701AbstractTheintermolecularinteractionsofthreedifferentbinarysystemswereinvestigatedwithcomputationalquantumchemicalmethodsrespectively，topredictthegeomet

2、riesandtakethesystematicallyanalysistoweakinteractionabouttheprincipleandmechanismFirsttheB3LYP／6—311Gmethodwasperformedoncomplexesofguanine誦tllacrylamide，andninestableconfigurationswereobtained晰tllnealfrequenciesThenthe

3、B3LYP／6—311OandMP2／631G幸methodswereusedtostudythecomplexesbetweencytosineandacrylamideThestructures，bindingenergychargetransferandtopologicalpropertyofthecomplexeswerecalculatedTheresultsindicatedthepresenceofCH0，CHN，NH0

4、andNHNhydrogenbondsbetweenguaninewithaerylamide，cytosineandacrylamideintheseconformersandtheinteractionenergiesofhydrogenbondingofthesystemsdecreasedinthefollowingsequence：AIA2A3A5A4A6A7AsA9(guanineacrylamidesystem)，A3A4

5、AIA2A5(cytosineacrylamidesystem)FinallyweperformedDFTcalculationwith6—311G幸basissetonthehydrogenbondedcomplexesbetweenguanineandureaThenearlylinearNH0contactsarestrongerthanaconventionalhydrogenbondinteractionwiththeirHO

6、separationbetween174and268AUreaisagoodhydrogenbondaccepterandforNorOatom，itisagoodhydrogenbonddonorThus，stablecomplexescallformedbetweenureaandguaninewithhydrogenbondsThehydrogenbonds’strengthdecreasedinthefollowingseque

7、nce：NHONHNCHOAccordingtotheAIMandNBOanalysises，hydrogenbondbetweenguanineandureaisimportantandA5isthemoststableoneHbondsinteractionsplayanimportantroleinsupramolecularchemistry，especiallyinbiologicalsystemsAsforsupramole

8、cularbiologicalsystems，thecloselylinearamidehydrogenbondsNH‘0andNHNstronglystabilizethecomplexTheweakerCH。OHbondsarealsodiscussedassignificantinteractioninbiologicalsystemsKeywords：DFT，Abinitio，hydrogenbond，interaction，c