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一类新颖抗氧化剂的DFT研究
Title:DFTStudyonaNovelClassofAntioxidants
Abstract:
Inrecentyears,thefieldofantioxidantshasgainedtremendousattentionduetotheirpotentialinpreventingvariousoxidativestress-relateddiseases.ThisstudyfocusesontheapplicationofDensityFunctionalTheory(DFT)toinvestigateanovelclassofantioxidants.DFTprovidesapowerfultooltounderstandtheelectronicstructure,stability,andreactivityofmolecules,enablingthepredictionofantioxidantproperties.Inthiswork,weassessthepotentialofthenewlyproposedantioxidantsbasedontheirelectronicandthermodynamicparametersobtainedthroughDFTcalculations.Thefindingsfromthisstudycanprovidevaluableinsightsforthedesignanddevelopmentofinnovativeantioxidantswithenhancedefficacy.
1.Introduction
Oxidativestressandthesubsequentformationofreactiveoxygenspecies(ROS)havebeencloselyassociatedwithvariousdiseases,includingcancer,cardiovasculardiseases,andneurodegenerativedisorders.AntioxidantsplayavitalroleinpreventingthesediseasesbyscavengingROSandprotectingcellsfromoxidativedamage.However,conventionalantioxidantshavelimitationsintermsofstabilityandefficacy.Therefore,thedevelopmentofnovelantioxidantswithimprovedpropertiesisofgreatinterest.
2.DensityFunctionalTheory
DensityFunctionalTheoryisaquantummechanicalmethodthatallowsforthecalculationofelectronicproperties,suchasenergies,chargedistributions,andreactivity,basedontheelectrondensitydistributionofasystem.DFTprovidesacomprehensiveunderstandingofmolecularstructureandreactivity,makingitanidealapproachtostudytheelectronicpropertiesofpotentialantioxidants.
3.SelectionofNovelAntioxidants
Theselectionofnovelantioxidantsinvolvesthescreeningofcompoundsbasedontheirstructuralfeaturesandstability.Molecularproperties,suchasionizationpotential,electronaffinity,andbonddissociationenergy,playacrucialroleindeterminingtheantioxidantcapacity.TheapplicationofDFTallowsforthepredictionoftheseproperties,aidingintheidentificationofpotentialantioxidants.
4.ComputationalMethodology
DFTcalculationswereperformedusingappropriatefunctio