Topological sub-structural molecular design approach: Radical scavenging activity

Pérez‐Garrido, A.; Helguera, Aliuska Morales; Ruiz, J.; Rentero, Pilar Zafrilla

doi:10.1016/j.ejmech.2011.12.030

Cited by 14 publications

(11 citation statements)

References 55 publications

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“…Pérez-Garrido and co-workers [ 161 ] applied MLR modelling to a group of 96 natural polyphenols studied in ABTS antiradical assay [ 159 ] using TOPS-MODE descriptors and obtained a 10-parametric model with r 2 =0.907 and q 2 =0.882. It should be noted that considerable structural diversity of the sample (flavonoids, phenolic acids, stilbenes, coumarins, chalcones, tannins, etc.)…”

Section: Qsar Modellingmentioning

confidence: 99%

Computational Studies of Free Radical-Scavenging Properties of Phenolic Compounds

Alov¹,

Tsakovska²,

Pajeva

2015

CTMC

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For more than half a century free radical-induced alterations at cellular and organ levels have been investigated as a probable underlying mechanism of a number of adverse health conditions. Consequently, significant research efforts have been spent for discovering more effective and potent antioxidants / free radical scavengers for treatment of these adverse conditions. Being by far the most used antioxidants among natural and synthetic compounds, mono- and polyphenols have been the focus of both experimental and computational research on mechanisms of free radical scavenging. Quantum chemical studies have provided a significant amount of data on mechanisms of reactions between phenolic compounds and free radicals outlining a number of properties with a key role for the radical scavenging activity and capacity of phenolics. The obtained quantum chemical parameters together with other molecular descriptors have been used in quantitative structure-activity relationship (QSAR) analyses for the design of new more effective phenolic antioxidants and for identification of the most useful natural antioxidant phenolics. This review aims at presenting the state of the art in quantum chemical and QSAR studies of phenolic antioxidants and at analysing the trends observed in the field in the last decade.

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Section: Qsar Modellingmentioning

confidence: 99%

Computational Studies of Free Radical-Scavenging Properties of Phenolic Compounds

Alov¹,

Tsakovska²,

Pajeva

2015

CTMC

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“…Furthermore, a review of the QSAR models based on knowledge of the agonist ligands has been previously reported [12]. Many computational protocols and various 2D and 3D descriptors have been reported, including Topological sub-structural molecular design (TOPS-MODE) approach [13], and molecular descriptors which have allowed obtaining QSAR/QSPR (Quantitative Structure Property Relationships) models very useful in medicinal chemistry [14][15][16] and toxicology [17,18].…”

Section: Introductionmentioning

confidence: 99%

Topological sub-structural molecular design (TOPS-MODE): a useful tool to explore key fragments of human $$\mathbf{A}_{3}$$ A 3 adenosine receptor ligands

et al. 2015

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Adenosine regulates tissue function by activating four G-protein-coupled adenosine receptors (ARs). Selective agonists and antagonists for A3 ARs have been investigated for the treatment of a variety of immune disorders, cancer, brain, and heart ischemic conditions. We herein present a QSAR study based on a Topological sub-structural molecular design (TOPS-MODE) approach, intended to predict the A3 ARs of a diverse dataset of 124 (94 training set/ 30 prediction set) adenosine derivatives. The final model showed good fit and predictive capability, displaying 85.1 % of the experimental variance. The TOPS-MODE approach afforded a better understanding and interpretation of the developed model based on the useful information extracted from the analysis of the contribution of different molecular fragments to the affinity.

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“…As a consequence, efforts have been made during the last years to standardize analytical methods and provide valid guidelines that should be pursued by future researchers. In this order, new methodologies and parameters were proposed and different regression tools and multivariate mathematical approaches were applied to find insights into the antiradical process and generate a complete antioxidant profile of different classes of compounds [23][24][25][26][27][28][29][30]. Therefore new chemometric derived parameters for expressing results are trying to be used which more or less serve the same purpose.…”

Section: Introductionmentioning

confidence: 99%

Comprehensive evaluation of antioxidant activity: A chemometric approach using principal component analysis

Casoni

Sârbu

2014

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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Topological sub-structural molecular design approach: Radical scavenging activity

Cited by 14 publications

References 55 publications

Computational Studies of Free Radical-Scavenging Properties of Phenolic Compounds

Computational Studies of Free Radical-Scavenging Properties of Phenolic Compounds

Topological sub-structural molecular design (TOPS-MODE): a useful tool to explore key fragments of human $$\mathbf{A}_{3}$$ A 3 adenosine receptor ligands

Comprehensive evaluation of antioxidant activity: A chemometric approach using principal component analysis

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