ArticleJournal of molecular modeling2024
Computer-aided design of caffeic acid derivatives: free radical scavenging activity and reaction force.
Article in Journal of molecular modeling, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
4 citing papers in PubMed.
- Rational Design of Multifunctional Tacrine Derivatives as Candidates for the Treatment of Alzheimer and Parkinson Diseases.ChemMedChem · 2026Article
- Antioxidants: The Chemical Complexity Behind a Simple Word.Accounts of chemical research · 2025Article
- Antioxidant activity at the molecular level: exploring ways of action and computational tools to investigate them.Chemical science · 2025Review
- Are Algae a Good Source of Antioxidants? Mechanistic Insights into Antiradical Activity of Eckol.International journal of molecular sciences · 2025Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
contextAntioxidants are known to play a beneficial role in human health. Caffeic acid has been previously recognized as efficient in this context. However, such a capability can be enhanced through structural modification. Thus, 3829 caffeic acid derivatives were computational designed to that purpose by adding functional groups (-OH, -SH, -OCH
methodsThree protocols were used: (i) CADMA-Chem (computer-assisted design of multifunctional antioxidants, based on chemical properties) to quantify ADME (absorption, distribution, metabolism, and excretion) properties, toxicity and synthetic accessibility; (ii) eH-DAMA (electron and hydrogen donating ability map) tool, to identify the derivatives expected to behave as the best antioxidants; (iii) QM-ORSA (quantum mechanics-based test for overall free radical scavenging activity), to calculate the rate constants. Electronic structure calculations were performed with Gaussian 09, at the M05-2X/6-311 + g(d,p) level of theory. Both aqueous and lipid environments were considered using the SMD continuous solvation model. Intrinsic reaction coordinate (IRC) calculations, as implemented in Gaussian 09, were used to obtain the reaction force.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.