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

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.

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...

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

Antineoplastic Activity, Structural Modification, Synthesis and Structure-activity Relationship of Dammarane-type Ginsenosides: An Overview

2019 ◽  
Vol 23 (5) ◽  
pp. 503-516 ◽  
Author(s):  
Qiang Zhang ◽  
Xude Wang ◽  
Liyan Lv ◽  
Guangyue Su ◽  
Yuqing Zhao
Keyword(s):  
Structural Modification ◽  
Gastrointestinal Disease ◽  
Structure Activity Relationship ◽  
Cerebrovascular Diseases ◽  
Activity Relationship ◽  
Cycle Arrest ◽  
Structure Activity ◽  
Wide Range ◽  
Structural Association ◽  
Relationship Of

Dammarane-type ginsenosides are a class of tetracyclic triterpenoids with the same dammarane skeleton. These compounds have a wide range of pharmaceutical applications for neoplasms, diabetes mellitus and other metabolic syndromes, hyperlipidemia, cardiovascular and cerebrovascular diseases, aging, neurodegenerative disease, bone disease, liver disease, kidney disease, gastrointestinal disease and other conditions. In order to develop new antineoplastic drugs, it is necessary to improve the bioactivity, solubility and bioavailability, and illuminate the mechanism of action of these compounds. A large number of ginsenosides and their derivatives have been separated from certain herbs or synthesized, and tested in various experiments, such as anti-proliferation, induction of apoptosis, cell cycle arrest and cancer-involved signaling pathways. In this review, we have summarized the progress in structural modification, shed light on the structure-activity relationship (SAR), and offered insights into biosynthesis-structural association. This review is expected to provide a preliminary guide for the modification and synthesis of ginsenosides.

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