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Find video protocols related to scientific articles indexed in Pubmed.
A theoretical antioxidant pharmacophore for resveratrol.
Eur J Med Chem
PUBLISHED: 07-02-2009
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The structure-activity relationship has been used to study the determination of antioxidant pharmacophore for resveratrol using quantum chemistry calculations by the Functional of Density Theory method. According to the geometry obtained by using a B3LYP/6-31G(*), the HOMO, ionization potential, bond dissociation energies, stabilization energies, and spin density distribution, the electron or hydrogen abstraction in para position is more favored than in meta positions for resveratrol and related derivatives because of the resonance effects. Comparison with structurally related compounds revealed that the antioxidant pharmacophore of resveratrol is 4-hydroxystilbene. Spin distribution showed that the pi-type electron system determines the stability of radicals and the unpaired electrons are mainly distributed to the O-atom in para position, double bond, and B-benzene ring. The antioxidant activity of resveratrol is related to the stabilization energy of 4-hydroxystilbene in resveratrol hydroxylated derivatives. Furthermore, the results explain the activity difference between resveratrol and its hydroxylated derivatives.
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Density functional theory (DFT) study of edaravone derivatives as antioxidants.
Int J Mol Sci
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Quantum chemical calculations at the B3LYP/6-31G* level of theory were employed for the structure-activity relationship and prediction of the antioxidant activity of edaravone and structurally related derivatives using energy (E), ionization potential (IP), bond dissociation energy (BDE), and stabilization energies (?E(iso)). Spin density calculations were also performed for the proposed antioxidant activity mechanism. The electron abstraction is related to electron-donating groups (EDG) at position 3, decreasing the IP when compared to substitution at position 4. The hydrogen abstraction is related to electron-withdrawing groups (EDG) at position 4, decreasing the BDE(CH) when compared to other substitutions, resulting in a better antioxidant activity. The unpaired electron formed by the hydrogen abstraction from the C-H group of the pyrazole ring is localized at 2, 4, and 6 positions. The highest scavenging activity prediction is related to the lowest contribution at the carbon atom. The likely mechanism is related to hydrogen transfer. It was found that antioxidant activity depends on the presence of EDG at the C(2) and C(4) positions and there is a correlation between IP and BDE. Our results identified three different classes of new derivatives more potent than edaravone.
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What is Visualize?

JoVE Visualize is a tool created to match the last 5 years of PubMed publications to methods in JoVE's video library.

How does it work?

We use abstracts found on PubMed and match them to JoVE videos to create a list of 10 to 30 related methods videos.

Video X seems to be unrelated to Abstract Y...

In developing our video relationships, we compare around 5 million PubMed articles to our library of over 4,500 methods videos. In some cases the language used in the PubMed abstracts makes matching that content to a JoVE video difficult. In other cases, there happens not to be any content in our video library that is relevant to the topic of a given abstract. In these cases, our algorithms are trying their best to display videos with relevant content, which can sometimes result in matched videos with only a slight relation.