scholarly journals Correction: Analysis of the quantitative structure–activity relationship of glutathione-derived peptides based on different free radical scavenging systems

MedChemComm ◽  
2016 ◽  
Vol 7 (11) ◽  
pp. 2193-2193
Author(s):  
Wenzhen Liao ◽  
Longjian Gu ◽  
Yamei Zheng ◽  
Zisheng Zhu ◽  
Mouming Zhao ◽  
...  
Keyword(s):  
Free Radical ◽  
Radical Scavenging ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Free Radical Scavenging ◽  
Activity Relationship ◽  
Quantitative Structure ◽  
Structure Activity ◽  
Relationship Of

Correction for ‘Analysis of the quantitative structure–activity relationship of glutathione-derived peptides based on different free radical scavenging systems’ by Wenzhen Liao et al., Med. Chem. Commun., 2016, DOI: 10.1039/c6md00006a.

Analysis of the quantitative structure–activity relationship of glutathione-derived peptides based on different free radical scavenging systems

MedChemComm ◽  
2016 ◽  
Vol 7 (11) ◽  
pp. 2083-2093 ◽  
Author(s):  
Wenzhen Liao ◽  
Longjian Gu ◽  
Yamei Zheng ◽  
Zisheng Zhu ◽  
Mouming Zhao ◽  
...  
Keyword(s):  
Free Radical ◽  
Radical Scavenging ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Free Radical Scavenging ◽  
Activity Relationship ◽  
Quantitative Structure ◽  
Structure Activity ◽  
Relationship Of

In the present study, eleven glutathione-derived peptides, including Glu-Cys-His, Pro-Leu-Gly, Pro-Cys-Gly, Phe-Lys-Leu, Leu-His-Gly, Lys-Leu-Glu, Lys-Val-His, Tyr-Glu-Gly, Tyr-His-Leu, Gly-Glu-Leu and Gly-Pro-Glu, were designed.

scholarly journals Free Radical Scavenging Activity Evaluation of Hydrazones by Quantitative Structure Activity Relationship

2018 ◽  
Vol 62 (1) ◽  
Author(s):  
Ikechukwu Ogadimma Alisi ◽  
Adamu Uzairu ◽  
Stephen Eyije Abechi ◽  
Sulaiman Ola Idris
Keyword(s):  
Free Radical ◽  
Information Content ◽  
Structural Information ◽  
Radical Scavenging ◽  
Quantitative Structure Activity Relationship ◽  
Free Radical Scavenging ◽  
Activity Relationship ◽  
Quantitative Structure ◽  
Structure Activity ◽  
Content Index

The 2, 2-diphenyl-1-picrylhydrazyl (<strong>DPPH</strong>) free radical scavenging properties of selected hydrazone antioxidants was investigated by the application of Quantitative Structure Activity Relationship (<strong>QSAR</strong>). Density functional theory (<strong>DFT</strong>) was employed in the optimization of the molecular structures. Internal and external validation as well as y-randomization tests were conducted in order to confirm the statistical reliability and acceptability of the developed models. The leverage approach was employed in the assessment of the applicability domain of the developed model. While the relative contribution and strength of each descriptor in the model was obtained by estimating the variation inflation factor, mean effect, and degree of contribution of each descriptor in the developed model. Model 3 which gave the best validation results was chosen as the best of the five models. This model dictates that the most important descriptors that influence the free radical scavenging activities of  the hydrazone antioxidants are the Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities; Count of atom-type H E-State: H on C  bonded to saturated C; Number of hydrogen bond donors (using CDK H Bond Donor Count Descriptor algorithm); Structural information content index (neighborhood symmetry of 1-order) and the 3D topological distance based autocorrelation - lag 7 / weighted by I-state descriptors. The Structural information content index descriptor was observed to be the most influential of all the descriptors

Quantitative Structure-Activity Relationship of Morita-Baylis-Hillman Adducts with Leishmanicidal Activity

2011 ◽  
Vol 66 (3-4) ◽  
pp. 136-142
Author(s):  
Rodrigo Octavio M. A. de Souza ◽  
José C. Barros ◽  
Joaquim F. M. da Silva ◽  
Octavio A. C. Antunes
Keyword(s):  
Molecular Orbital ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Orbital Energy ◽  
Quantitative Structure ◽  
Leishmanicidal Activity ◽  
Structure Activity ◽  
Relationship Model ◽  
Relationship Of

A quantitative structure-activity relationship model for Morita-Baylis-Hillman adducts with leishmanicidal activities was developed which correlates molecular orbital energy and dipole with percentage in the promastigote stage

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