Antioxidant activity of novel nitrogen scaffold with docking investigation and correlation of DFT stimulation
Mona A. Shalaby, Asmaa M. Fahim, Sameh A. Rizk
Abstract
141.9 μM). Also, the experimental findings and the docking estimation of these heterocyclic compounds with PDBID:3RP8 were in agreement. Additionally, the compounds' global reactivity characteristics, such as HOMO-LUMO gaps, electronic hardness, chemical potential, electrophilicity index, and Mulliken charges, were identified using DFT/B3LYP/6-31G(d,p) basis sets. The two chemicals that displayed the best antioxidant activity also had their molecular electrostatic potential (MEP) ascertained using DFT simulations.
Topics & Concepts
AntioxidantDocking (animal)StimulationScaffoldChemistryNitrogenCorrelationBiophysicsBiochemistryBiomedical engineeringEngineeringNeuroscienceBiologyMathematicsOrganic chemistryMedicineGeometryNursingSynthesis and biological activitySynthesis and Characterization of PyrrolesOrganic Chemistry Cycloaddition Reactions