Antioxidant Properties of the Phorbol: A DFT Approach
Siyamak Shаhаb, Masoome Sheikhi
Abstract
At first time, Density functional theory (DFT) was used to obtain Bond Dissociation Enthalpy (BDE), Ionization Potential (IP), Electron Affinities (EA), Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) energies, Hardness (η), Softness (S), Electronegativity (μ), Electrophilic Index (ω), Electron Donating Power (ω–), Electron Accepting Power (ω+) and Energy Gap (Eg) in order to infer scavenging activity of the phorbol. These properties show that phorbol is a good antioxidant and can be used in pharmacology for development of anticancer drugs.
Topics & Concepts
ElectronegativityHOMO/LUMOElectron affinity (data page)Ionization energyBond-dissociation energyDensity functional theoryChemistryComputational chemistryElectrophileEnthalpyDissociation (chemistry)IonizationPhysical chemistryMoleculeOrganic chemistryThermodynamicsPhysicsCatalysisIonFree Radicals and AntioxidantsThermal and Kinetic AnalysisMetal complexes synthesis and properties