Synthesis of Polyvalent Inhibitors of Controlled Molecular Weight:  Structure−Activity Relationship for Inhibitors of Anthrax Toxin

2006 ◽  
Vol 7 (7) ◽  
pp. 2082-2085 ◽  
Author(s):  
Kunal V. Gujraty ◽  
Amit Joshi ◽  
Arundhati Saraph ◽  
Vincent Poon ◽  
Jeremy Mogridge ◽  
...  
Keyword(s):  
Molecular Weight ◽  
Structure Activity Relationship ◽  
Anthrax Toxin ◽  
Activity Relationship ◽  
Structure Activity ◽  
Weight Structure ◽  
Polyvalent Inhibitors

scholarly journals Development of a new quantitative structure–activity relationship model for predicting Ames mutagenicity of food flavor chemicals using StarDrop™ auto-Modeller™

2021 ◽  
Vol 43 (1) ◽  
Author(s):  
Toshio Kasamatsu ◽  
Airi Kitazawa ◽  
Sumie Tajima ◽  
Masahiro Kaneko ◽  
Kei-ichi Sugiyama ◽  
...  
Keyword(s):  
Molecular Weight ◽  
Ames Test ◽  
Qsar Model ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Low Molecular Weight ◽  
Quantitative Structure ◽  
Industrial Chemicals ◽  
Structure Activity

Abstract Background Food flavors are relatively low molecular weight chemicals with unique odor-related functional groups that may also be associated with mutagenicity. These chemicals are often difficult to test for mutagenicity by the Ames test because of their low production and peculiar odor. Therefore, application of the quantitative structure–activity relationship (QSAR) approach is being considered. We used the StarDrop™ Auto-Modeller™ to develop a new QSAR model. Results In the first step, we developed a new robust Ames database of 406 food flavor chemicals consisting of existing Ames flavor chemical data and newly acquired Ames test data. Ames results for some existing flavor chemicals have been revised by expert reviews. We also collected 428 Ames test datasets for industrial chemicals from other databases that are structurally similar to flavor chemicals. A total of 834 chemicals’ Ames test datasets were used to develop the new QSAR models. We repeated the development and verification of prototypes by selecting appropriate modeling methods and descriptors and developed a local QSAR model. A new QSAR model “StarDrop NIHS 834_67” showed excellent performance (sensitivity: 79.5%, specificity: 96.4%, accuracy: 94.6%) for predicting Ames mutagenicity of 406 food flavors and was better than other commercial QSAR tools. Conclusions A local QSAR model, StarDrop NIHS 834_67, was customized to predict the Ames mutagenicity of food flavor chemicals and other low molecular weight chemicals. The model can be used to assess the mutagenicity of food flavors without actual testing.

Design of Low Molecular Weight Hematoregulatory Agents from the Structure−Activity Relationship of a Dimeric Pentapeptide

1997 ◽  
Vol 40 (18) ◽  
pp. 2876-2882 ◽  
Author(s):  
Alan S. Cuthbertson ◽  
Mette Husbyn ◽  
May Engebretsen ◽  
Michael Hartmann ◽  
Meinolf Lange ◽  
...  
Keyword(s):  
Molecular Weight ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Low Molecular Weight ◽  
Structure Activity ◽  
Relationship Of

Synthesis of low-molecular weight fucoidan derivatives and their binding abilities to SARS-CoV-2 spike proteins

2021 ◽  
Author(s):  
Tatsuki Koike ◽  
Aoi Sugimoto ◽  
Shuhei Kosono ◽  
Sumika Komaba ◽  
Yuko Kanno ◽  
...  
Keyword(s):  
Molecular Weight ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Low Molecular Weight ◽  
Structure Activity ◽  
Sugar Chains ◽  
Sar Study ◽  
Spike Proteins

Fucoidan derivatives 10-13, whose basic sugar chains are composed of repeating α(1,4)-linked L-fucopyranosyl residues with different sulfation patterns, were designed and systematically synthesized. A structure-activity relationship (SAR) study examined competitive...

scholarly journals Structure–Activity Relationship of Semicarbazone EGA Furnishes Photoaffinity Inhibitors of Anthrax Toxin Cellular Entry

2014 ◽  
Vol 5 (4) ◽  
pp. 363-367 ◽  
Author(s):  
Michael E. Jung ◽  
Brian T. Chamberlain ◽  
Chi-Lee C. Ho ◽  
Eugene J. Gillespie ◽  
Kenneth A. Bradley
Keyword(s):  
Structure Activity Relationship ◽  
Anthrax Toxin ◽  
Activity Relationship ◽  
Structure Activity ◽  
Cellular Entry ◽  
Relationship Of

Low molecular weight dermatan sulfate as an antithrombotic agent Structure-activity relationship studies

1994 ◽  
Vol 47 (7) ◽  
pp. 1241-1252 ◽  
Author(s):  
Robert J. Linhardt ◽  
Umesh R. Desai ◽  
Jian Liu ◽  
Azra Pervin ◽  
Debra Hoppenstead ◽  
...  
Keyword(s):  
Molecular Weight ◽  
Dermatan Sulfate ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Low Molecular Weight ◽  
Antithrombotic Agent ◽  
Structure Activity ◽  
Agent Structure

Structure-activity relationship of (-) mammea A/BB derivatives against Leishmania amazonensis

Planta Medica ◽  
2008 ◽  
Vol 74 (09) ◽  
Author(s):  
MA Brenzan ◽  
CV Nakamura ◽  
BPD Filho ◽  
T Ueda-Nakamura ◽  
MCM Young ◽  
...  
Keyword(s):  
Structure Activity Relationship ◽  
Leishmania Amazonensis ◽  
Activity Relationship ◽  
Structure Activity ◽  
Relationship Of
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