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| Format: | Recurso digital |
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Zenodo
2025
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| Online Access: | https://doi.org/10.5281/zenodo.17572635 |
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Table of Contents:
- <p><span>Computer-Aided Molecular Designing (CAMD) CAMD, which includes techniques like Quantitative Structure-Activity Relationship (QSAR), Molecular Docking, and Virtual Screening, is used to rationally design and predict the efficacy of new curcumin derivatives before synthesis. 3Optimization Strategies for Curcumin Derivatives: Modification of the Hydroxyl and Methoxy Groups: The phenolic hydroxyl groups are crucial for curcumin's antioxidant activity. 4 Modifying their number or position, or incorporating electron-donating groups (like allyl or isopentenyl), can enhance radical scavenging potential by stabilizing the resulting radical species. 5Modification of the beta Diketone Moiety: The central 6$\beta$-diketone linker, which exists in equilibrium with the enol form, is another reactive site. 7 Modifications here(e.g.,formingmonocarbonylorheterocycliccurcuminanalogs)canimprovestability and bioavailability. 8Incorporation of Catechol Moieties: Introducing a catechol (1,2- dihydroxybenzene) structure has been shown in some CAMD studies to significantly enhance radical scavenging efficiency, sometimes comparable to or surpassing that of Vitamin E. Radical Reaction Simulation and Mechanism Analysis Computational simulations, particularly those based on Density Functional Theory (DFT),are crucial for determining the thermodynamics and kinetics of the free radical scavenging reactions. They help to elucidate the dominant antioxidant mechanisms. Key Antioxidant Mechanisms Investigated: Curcumin and its derivatives can typically scavenge free radicals thru several competing pathways Curcumin. </span></p>