3，9-二氮雜四星烷類化合物抗HIV活性的QSAR和分子對接研究.pdf

1、北京工業(yè)大學(xué)碩士學(xué)位論文3，9二氮雜四星烷類化合物抗HIV活性的QSAR和分子對接研究姓名：彭志剛申請學(xué)位級別：碩士專業(yè)：生物醫(yī)學(xué)工程指導(dǎo)教師：閆紅20070501ABSTRACTQSARanddockingalepowerfulandversatiletoolstodesignamoleculesinrationaldrugdesignandrealatedapplicationsThestudied39diazaasteranesw

2、eredemonstratedthatthistypeofcompoundisabletoinhibittheHIVproteaseThisiDakethe39diazaasteranestobeallattractivetargetfornewdevelopmentinantiADIStherapyThemajorobjectivesofthisdissertationaletoconstructionQSARmodelsforthe

3、wholeof39一diazaasteranesofHIVproteaseinhibmomandexaminesthestructure‘a(chǎn)ctivityrelationshipsbYthemeansofQSARanddockingTheresultsCanprovideusefulinformationfordevelopingnewHIVdrugswithimprovedefficiencyandstabilityThequantu

4、mchemistryofthere39diazaasteranes(24)werestudiedbytheB3LYP／6319(d)calculationofDFT(densityfunctionaltheory)Thedataofbond，angleanddmedralangelof24wereobtainedtoinvestigatetensionsandenergiesofthosemolecules；Thedataofparti

5、alatomicelectrostaticcha唱ewerediscussedtoinvestigateelectrostaticactionsandhydrogenolysisofthe24withHIVprotease；Energiesofthefrontierorbitalof24wascalcuimedtopredictedtheeffectOiltheHIVinhibitionThequantumindicesandtopol

6、ogicalindicesof39diazaasteranes(25)werecalculatedbyHF／63lgmethodbasedonoptimizedelectronicstructuresThesignificantQSARmodclswerebuiltanditsabilityofpredictionwasexaminedAccordingtothisQSARmodels，theHIVinhibitionof39diaza

7、asteranes(26)wereobtainedTheresultsshowedthat26havemoreactivitiesthan25ontheantiHIVToevaluatetheantiHIVactivityof39一diazaasteranes(27)、vi協(xié)HIVprotease，thebindingmodelingofwerealsoinvestigatedbydockingmethod27’Sbindingsite