Consensus kNN QSAR:  A Versatile Method for Predicting the Estrogenic Activity of Organic Compounds In Silico. A Comparative Study with Five Estrogen Receptors and a Large, Diverse Set of Ligands

2004 ◽  
Vol 38 (24) ◽  
pp. 6724-6729 ◽  
Author(s):  
Arja H. Asikainen ◽  
Juhani Ruuskanen ◽  
Kari A. Tuppurainen
Keyword(s):  
Comparative Study ◽  
Estrogen Receptors ◽  
Organic Compounds ◽  
In Silico ◽  
Estrogenic Activity

scholarly journals ADME/Tox Properties and Biochemical Interactions of Silybin Congeners: In silico Study

2017 ◽  
Vol 12 (2) ◽  
pp. 1934578X1701200 ◽  
Author(s):  
Antonia Diukendjieva ◽  
Merilin Al Sharif ◽  
Petko Alov ◽  
Tania Pencheva ◽  
Ivanka Tsakovska ◽  
...  
Keyword(s):  
In Silico ◽  
Estrogen Receptor Alpha ◽  
Estrogenic Activity ◽  
Qsar Model ◽  
Quantitative Structure Activity Relationship ◽  
Toxic Effects ◽  
Active Constituent ◽  
Main Component

Silymarin, the active constituent of Silybum marianum (milk thistle), and its main component, silybin, are products with well-known hepatoprotective, cytoprotective, antioxidant, and chemopreventative properties. Despite substantial in vitro and in vivo investigations of these flavonolignans, their mechanisms of action and potential toxic effects are not fully defined. In this study we explored important ADME/Tox properties and biochemical interactions of selected flavonolignans using in silico methods. A quantitative structure–activity relationship (QSAR) model based on data from a parallel artificial membrane permeability assay (PAMPA) was used to estimate bioavailability after oral administration. Toxic effects and metabolic transformations were predicted using the knowledge-based expert systems Derek Nexus and Meteor Nexus (Lhasa Ltd). Potential estrogenic activity of the studied silybin congeners was outlined. To address further the stereospecificity of this effect the stereoisomeric forms of silybin were docked into the ligand-binding domain of the human estrogen receptor alpha (ERα) (MOE software, CCG). According to our results both stereoisomers can be accommodated into the ERα active site, but different poses and interactions were observed for silybin A and silybin B.

In silico prediction of binding capacity and interaction forces of organic compounds with α- and β-cyclodextrins

2020 ◽  
Vol 302 ◽  
pp. 112585 ◽  
Author(s):  
Peiwen Di ◽  
Jianhui Chen ◽  
Liping Liu ◽  
Weihua Li ◽  
Yun Tang ◽  
...  
Keyword(s):  
Organic Compounds ◽  
In Silico ◽  
Binding Capacity ◽  
In Silico Prediction ◽  
Interaction Forces

scholarly journals Detection of avian influenza virus: a comparative study of the in silico and in vitro performances of current RT-qPCR assays

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Andrea Laconi ◽  
Andrea Fortin ◽  
Giulia Bedendo ◽  
Akihiro Shibata ◽  
Yoshihiro Sakoda ◽  
...  
Keyword(s):  
Influenza Virus ◽  
Avian Influenza ◽  
Comparative Study ◽  
Avian Influenza Virus ◽  
In Silico ◽  
Influenza Virus A
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