|
|
物理化学学报 2009
l-鸟氨酸及其取代衍生物的结构和性质分析Keywords: fukuifunction,l-ornithine,softnessandhardness,reactivitydescriptor,pka,abinitioanddft Abstract: ？l-ornithineisametabolicproductofl-arginineandisfoundintheliverandothertissuesaftertheenzymearginaseintheureacyclecatalysesthereaction.thepresenceofl-ornithinehasaninfluenceoncertainbiochemicalactivitiessuchastheproliferationofcollagenproductionandalsohasaneffectonairwayresponsiveness.therefore,ithasaroletoplayintheavailabilityofnitricoxide(no).abriefreactivitystudywascarriedoutforvarioussubstituentsattheα-catomofthisaminoacid.substituentssuchaschlorineandfluorineaffectthereactivityoftheentiremoleculeandmayalterthepropertiesoftheaminoacid.tounderstandthepropertiesofmolecule,adetailedstudywasdoneatthedensityfunctionaltheory(dft)levelandcomparedwithabinitiocalculations.fukuifunctionswereinvokedtoassessreactivityandstability.thedescriptivepropertieswerecorrelatedtologporpkausingavailablesoftwaretohelpbuildamodeltoquantitativelyassesspropertiesandreactivity.resultsshowedarandomreactivitypatternuponhalogensubstitutionandthisindicatestheneedtoexercisecautionduringdockingandreactivitystudies.
|
