Structural similarity-based prediction of the potential active ingredients and mechanism of action of traditional Chinese medicine formulations used to anti-aging

Autor: Yun Wang, Yi Zhang, Zhaolei Lv, Shuai-bing He, Qian Zhang, Hongyu Wang

Publikováno v: Journal of Traditional Chinese Medical Sciences, Vol 5, Iss 2, Pp 177-184 (2018)

Objective: To predict the potential active ingredients (PAIs) and mechanism of action of traditional Chinese medicine formulations used to delay aging. Methods: We incorporated the use of quantum-chemistry calculations and machine learning to predict

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9d0c8392260c155fa033b95880e66f92
http://www.sciencedirect.com/science/article/pii/S2095754817300984

Site of metabolism prediction for oxidation reactions mediated by oxidoreductases based on chemical bond

Autor: Yanjiang Qiao, Hongyu Wang, Xiao-tong Ye, Man-man Li, Wenjing He, Wen-Kang Yu, Shuai-bing He, Yun Wang

Publikováno v: Bioinformatics. 33:363-372

Motivation The metabolites of exogenous and endogenous compounds play a pivotal role in the domain of metabolism research. However, they are still unclear for most chemicals in our environment. The in silico methods for predicting the site of metabol

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::62488ceebb94ca8e0d795316678129cb
https://doi.org/10.1093/bioinformatics/btw617

Construction of Metabolism Prediction Models for CYP450 3A4, 2D6, and 2C9 Based on Microsomal Metabolic Reaction System

Autor: Man-man Li, Ran-Feng Du, Xiao-tong Ye, Yun Wang, Baixia Zhang, Yanjiang Qiao, Shuai-bing He

Publikováno v: International Journal of Molecular Sciences
International Journal of Molecular Sciences; Volume 17; Issue 10; Pages: 1686
International Journal of Molecular Sciences, Vol 17, Iss 10, p 1686 (2016)

During the past decades, there have been continuous attempts in the prediction of metabolism mediated by cytochrome P450s (CYP450s) 3A4, 2D6, and 2C9. However, it has indeed remained a huge challenge to accurately predict the metabolism of xenobiotic

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d548f1affa612a913d9cef29fd8d554d
http://europepmc.org/articles/PMC5085718

[Elucidating hypoglycemic mechanism of Dendrobium nobile through auxiliary elucidation system for traditional Chinese medicine mechanism]

Autor: Man-man, Li, Bai-xia, Zhang, Shuai-bing, He, Rao, Zheng, Yan-ling, Zhang, Yun, Wang

Publikováno v: Zhongguo Zhong yao za zhi = Zhongguo zhongyao zazhi = China journal of Chinese materia medica. 40(19)

To build the Dendrobium nobile -T2DM network, and elucidate the molecular mechanism of D. nobile to type 2 diabetes (T2DM). Collect the chemical composition of D. nobile and the targets on T2DM by retrieving database and documents, build the network

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::3b97443cce7e524249c62a5372ea8e3c
https://pubmed.ncbi.nlm.nih.gov/26975089

[Study on mechanism of Salvia miltiorrhiza treating cardiovascular disease through auxiliary mechanism elucidation system for Chinese medicine]

Autor: Shuai-bing, He, Bai-xia, Zhang, Hui-hui, Wang, Yun, Wang, Yan-jiang, Qiao

Publikováno v: Zhongguo Zhong yao za zhi = Zhongguo zhongyao zazhi = China journal of Chinese materia medica. 40(19)

Salvia miltiorrhiza is a traditional Chinese medicine (TCM) and is widely used as a clinically medication for its efficiency in treating cardiovascular disease. Due to TCM is a comprehensive system, the mechanism of S. miltiorrhiza treating cardiovas

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::cc5279b3ae518f7292a0c5e4a058403d
https://pubmed.ncbi.nlm.nih.gov/26975090