![]() ![]() © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2022. The online version contains supplementary material available at 10.1007/s11225-2.Īntioxidant mechanism DFT Dendrocandin analogues Radical scavenging activity Structure activity relationship. Understanding the StructureActivity Relationship through Density Functional Theory: A Simple Method Predicts Relative Binding Free Energies of Metalloenzyme Fragment-like Inhibitors - PMC Journal List ACS Omega v.8 (24) 2023 Jun 20 PMC10285960 As a library, NLM provides access to scientific literature. Here, authors prepare linear conjugated polymers. ![]() The results of our study should aid in the development of new or modified antioxidant compounds. While inorganic semiconductors are well-studied for their solar-to-fuel energy conversion abilities, organic materials receive far less attention. For all the studied compounds, indicating that HAT was identified as the most favorable mechanism, whereas the SPLET mechanism was the most thermodynamically favorable pathway in polar solvents. The results suggest that the D ring plays an important role in mediating the antioxidant activity of DDCDs. The highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), reactivity indices ( η, μ, ω, ω +, and ω - ), and molecular electrostatic potentials (MEPs) were also evaluated. group to investigate DPIs (Zhou et al., 2008b) and other peptide-related issues such as enzymeinhibitory activity (Zhou et al., 2010) and chromatographic. The hydrogen atom transfer (HAT), electron-transfer-proton-transfer (ET-PT), and sequential proton-loss-electron-transfer (SPLET) mechanisms are explored. To elucidate structure-activity relationships, ligand-dependent changes in optical spectra, dissociation constant (K s), inhibitory potency (IC 50), thermostability, and heme ligation and reduction kinetics were analyzed. Quantitative structureactivity relationship (QSAR) modeling aims to model the variations in biological or pharmacokinetic properties caused by a variation in structural properties. Quantum-chemical calculations based on the density functional theory (DFT) at the B3LYP/6-311 + + G(2d,2p)//B3LYP/6-31G(d,p) level were employed to study the relationship between the antioxidant properties and chemical structures of six dendrocandin (DDCD) analogues in the gas phase and two solvents (methanol and water). A functional organizational structure is a safe way to ensure that employees are focused and decision-making processes are streamlined. ![]()
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