PUBLICATIONS
2018
2.
Sunyong Yoo; Kwansoo Kim; Hojung Nam; Doheon Lee
Abstract | Links | BibTeX | Dimensions | Tags: Bioinformatics, Chemical property, Ethnopharmacology, Herbal medicine, Molecular analysis, Network analysis, Phytochemical
@article{yoo2018discovering,
title = {Discovering health benefits of phytochemicals with integrated analysis of the molecular network, chemical properties and ethnopharmacological evidence},
author = {Sunyong Yoo and Kwansoo Kim and Hojung Nam and Doheon Lee},
url = {https://www.mdpi.com/2072-6643/10/8/1042},
doi = {10.3390/nu10081042},
year = {2018},
date = {2018-08-08},
urldate = {2018-08-08},
journal = {Nutrients},
volume = {10},
number = {8},
pages = {1042},
publisher = {MDPI},
abstract = {Identifying the health benefits of phytochemicals is an essential step in drug and functional food development. While many in vitro screening methods have been developed to identify the health effects of phytochemicals, there is still room for improvement because of high cost and low productivity. Therefore, researchers have alternatively proposed in silico methods, primarily based on three types of approaches; utilizing molecular, chemical or ethnopharmacological information. Although each approach has its own strength in analyzing the characteristics of phytochemicals, previous studies have not considered them all together. Here, we apply an integrated in silico analysis to identify the potential health benefits of phytochemicals based on molecular analysis and chemical properties as well as ethnopharmacological evidence. From the molecular analysis, we found an average of 415.6 health effects for 591 phytochemicals. We further investigated ethnopharmacological evidence of phytochemicals and found that on average 129.1 (31%) of the predicted health effects had ethnopharmacological evidence. Lastly, we investigated chemical properties to confirm whether they are orally bio-available, drug available or effective on certain tissues. The evaluation results indicate that the health effects can be predicted more accurately by cooperatively considering the molecular analysis, chemical properties and ethnopharmacological evidence.},
keywords = {Bioinformatics, Chemical property, Ethnopharmacology, Herbal medicine, Molecular analysis, Network analysis, Phytochemical},
pubstate = {published},
tppubtype = {article}
}
Identifying the health benefits of phytochemicals is an essential step in drug and functional food development. While many in vitro screening methods have been developed to identify the health effects of phytochemicals, there is still room for improvement because of high cost and low productivity. Therefore, researchers have alternatively proposed in silico methods, primarily based on three types of approaches; utilizing molecular, chemical or ethnopharmacological information. Although each approach has its own strength in analyzing the characteristics of phytochemicals, previous studies have not considered them all together. Here, we apply an integrated in silico analysis to identify the potential health benefits of phytochemicals based on molecular analysis and chemical properties as well as ethnopharmacological evidence. From the molecular analysis, we found an average of 415.6 health effects for 591 phytochemicals. We further investigated ethnopharmacological evidence of phytochemicals and found that on average 129.1 (31%) of the predicted health effects had ethnopharmacological evidence. Lastly, we investigated chemical properties to confirm whether they are orally bio-available, drug available or effective on certain tissues. The evaluation results indicate that the health effects can be predicted more accurately by cooperatively considering the molecular analysis, chemical properties and ethnopharmacological evidence.
2016
1.
Jongsoo Keum; Sunyong Yoo; Doheon Lee; Hojung Nam
Abstract | Links | BibTeX | Dimensions | Tags: Bioinformatics, Database, Herbal medicine, Target proteins
@article{keum2016prediction,
title = {Prediction of compound-target interactions of natural products using large-scale drug and protein information},
author = {Jongsoo Keum and Sunyong Yoo and Doheon Lee and Hojung Nam},
url = {https://link.springer.com/article/10.1186/s12859-016-1081-y},
doi = {10.1186/s12859-016-1081-y},
year = {2016},
date = {2016-07-28},
urldate = {2016-07-28},
journal = {BMC bioinformatics},
volume = {17},
number = {219},
pages = {417–425},
publisher = {Springer},
abstract = {Background
Verifying the proteins that are targeted by compounds of natural herbs will be helpful to select natural herb-based drug candidates. However, this entails a great deal of effort to clarify the interaction throughout in vitro or in vivo experiments. In this light, in silico prediction of the interactions between compounds and target proteins can help ease the efforts.
Results
In this study, we performed in silico predictions of herbal compound target identification. First, data related to compounds, target proteins, and interactions between them are taken from the DrugBank database. Then we characterized six classes of compound-target interaction in humans including G-protein-coupled receptors (GPCRs), ion channel, enzymes, receptors, transporters, and other proteins. Also, classification-prediction models that predict the interactions between compounds and target proteins through a machine learning method were constructed using these matrices. As a result, AUC values of six classes are 0.94, 0.93, 0.90, 0.89, 0.91, and 0.76 respectively. Finally, the interactions of compounds from natural products were predicted using the constructed classification models. Furthermore, from our predicted results, we confirmed that several important disease related proteins were predicted as targets of natural herbal compounds.
Conclusions
We constructed classification-prediction models that predict the interactions between compounds and target proteins. The constructed models showed good prediction performances, and numbers of potential natural compounds target proteins were predicted from our results.},
keywords = {Bioinformatics, Database, Herbal medicine, Target proteins},
pubstate = {published},
tppubtype = {article}
}
Background
Verifying the proteins that are targeted by compounds of natural herbs will be helpful to select natural herb-based drug candidates. However, this entails a great deal of effort to clarify the interaction throughout in vitro or in vivo experiments. In this light, in silico prediction of the interactions between compounds and target proteins can help ease the efforts.
Results
In this study, we performed in silico predictions of herbal compound target identification. First, data related to compounds, target proteins, and interactions between them are taken from the DrugBank database. Then we characterized six classes of compound-target interaction in humans including G-protein-coupled receptors (GPCRs), ion channel, enzymes, receptors, transporters, and other proteins. Also, classification-prediction models that predict the interactions between compounds and target proteins through a machine learning method were constructed using these matrices. As a result, AUC values of six classes are 0.94, 0.93, 0.90, 0.89, 0.91, and 0.76 respectively. Finally, the interactions of compounds from natural products were predicted using the constructed classification models. Furthermore, from our predicted results, we confirmed that several important disease related proteins were predicted as targets of natural herbal compounds.
Conclusions
We constructed classification-prediction models that predict the interactions between compounds and target proteins. The constructed models showed good prediction performances, and numbers of potential natural compounds target proteins were predicted from our results.
Verifying the proteins that are targeted by compounds of natural herbs will be helpful to select natural herb-based drug candidates. However, this entails a great deal of effort to clarify the interaction throughout in vitro or in vivo experiments. In this light, in silico prediction of the interactions between compounds and target proteins can help ease the efforts.
Results
In this study, we performed in silico predictions of herbal compound target identification. First, data related to compounds, target proteins, and interactions between them are taken from the DrugBank database. Then we characterized six classes of compound-target interaction in humans including G-protein-coupled receptors (GPCRs), ion channel, enzymes, receptors, transporters, and other proteins. Also, classification-prediction models that predict the interactions between compounds and target proteins through a machine learning method were constructed using these matrices. As a result, AUC values of six classes are 0.94, 0.93, 0.90, 0.89, 0.91, and 0.76 respectively. Finally, the interactions of compounds from natural products were predicted using the constructed classification models. Furthermore, from our predicted results, we confirmed that several important disease related proteins were predicted as targets of natural herbal compounds.
Conclusions
We constructed classification-prediction models that predict the interactions between compounds and target proteins. The constructed models showed good prediction performances, and numbers of potential natural compounds target proteins were predicted from our results.