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Predicting the Drug Safety for Traditional Chinese Medicine through a Comparative Analysis of Withdrawn Drugs Using Pharmacological Network

As the major issue to limit the use of drugs, drug safety leads to the attrition or failure in clinical trials of drugs. Therefore, it would be more efficient to minimize therapeutic risks if it could be predicted before large-scale clinical trials. Here, we integrated a network topology analysis wi...

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Autores principales: Xue, Mengzhu, Zhang, Shoude, Cai, Chaoqian, Yu, Xiaojuan, Shan, Lei, Liu, Xiaofeng, Zhang, Weidong, Li, Honglin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Hindawi Publishing Corporation 2013
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3657406/
https://www.ncbi.nlm.nih.gov/pubmed/23737823
http://dx.doi.org/10.1155/2013/256782
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author Xue, Mengzhu
Zhang, Shoude
Cai, Chaoqian
Yu, Xiaojuan
Shan, Lei
Liu, Xiaofeng
Zhang, Weidong
Li, Honglin
author_facet Xue, Mengzhu
Zhang, Shoude
Cai, Chaoqian
Yu, Xiaojuan
Shan, Lei
Liu, Xiaofeng
Zhang, Weidong
Li, Honglin
author_sort Xue, Mengzhu
collection PubMed
description As the major issue to limit the use of drugs, drug safety leads to the attrition or failure in clinical trials of drugs. Therefore, it would be more efficient to minimize therapeutic risks if it could be predicted before large-scale clinical trials. Here, we integrated a network topology analysis with cheminformatics measurements on drug information from the DrugBank database to detect the discrepancies between approved drugs and withdrawn drugs and give drug safety indications. Thus, 47 approved drugs were unfolded with higher similarity measurements to withdrawn ones by the same target and confirmed to be already withdrawn or discontinued in certain countries or regions in subsequent investigations. Accordingly, with the 2D chemical fingerprint similarity calculation as a medium, the method was applied to predict pharmacovigilance for natural products from an in-house traditional Chinese medicine (TCM) database. Among them, Silibinin was highlighted for the high similarity to the withdrawn drug Plicamycin although it was regarded as a promising drug candidate with a lower toxicity in existing reports. In summary, the network approach integrated with cheminformatics could provide drug safety indications effectively, especially for compounds with unknown targets or mechanisms like natural products. It would be helpful for drug safety surveillance in all phases of drug development.
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spelling pubmed-36574062013-06-04 Predicting the Drug Safety for Traditional Chinese Medicine through a Comparative Analysis of Withdrawn Drugs Using Pharmacological Network Xue, Mengzhu Zhang, Shoude Cai, Chaoqian Yu, Xiaojuan Shan, Lei Liu, Xiaofeng Zhang, Weidong Li, Honglin Evid Based Complement Alternat Med Research Article As the major issue to limit the use of drugs, drug safety leads to the attrition or failure in clinical trials of drugs. Therefore, it would be more efficient to minimize therapeutic risks if it could be predicted before large-scale clinical trials. Here, we integrated a network topology analysis with cheminformatics measurements on drug information from the DrugBank database to detect the discrepancies between approved drugs and withdrawn drugs and give drug safety indications. Thus, 47 approved drugs were unfolded with higher similarity measurements to withdrawn ones by the same target and confirmed to be already withdrawn or discontinued in certain countries or regions in subsequent investigations. Accordingly, with the 2D chemical fingerprint similarity calculation as a medium, the method was applied to predict pharmacovigilance for natural products from an in-house traditional Chinese medicine (TCM) database. Among them, Silibinin was highlighted for the high similarity to the withdrawn drug Plicamycin although it was regarded as a promising drug candidate with a lower toxicity in existing reports. In summary, the network approach integrated with cheminformatics could provide drug safety indications effectively, especially for compounds with unknown targets or mechanisms like natural products. It would be helpful for drug safety surveillance in all phases of drug development. Hindawi Publishing Corporation 2013 2013-04-29 /pmc/articles/PMC3657406/ /pubmed/23737823 http://dx.doi.org/10.1155/2013/256782 Text en Copyright © 2013 Mengzhu Xue et al. https://creativecommons.org/licenses/by/3.0/ This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Research Article
Xue, Mengzhu
Zhang, Shoude
Cai, Chaoqian
Yu, Xiaojuan
Shan, Lei
Liu, Xiaofeng
Zhang, Weidong
Li, Honglin
Predicting the Drug Safety for Traditional Chinese Medicine through a Comparative Analysis of Withdrawn Drugs Using Pharmacological Network
title Predicting the Drug Safety for Traditional Chinese Medicine through a Comparative Analysis of Withdrawn Drugs Using Pharmacological Network
title_full Predicting the Drug Safety for Traditional Chinese Medicine through a Comparative Analysis of Withdrawn Drugs Using Pharmacological Network
title_fullStr Predicting the Drug Safety for Traditional Chinese Medicine through a Comparative Analysis of Withdrawn Drugs Using Pharmacological Network
title_full_unstemmed Predicting the Drug Safety for Traditional Chinese Medicine through a Comparative Analysis of Withdrawn Drugs Using Pharmacological Network
title_short Predicting the Drug Safety for Traditional Chinese Medicine through a Comparative Analysis of Withdrawn Drugs Using Pharmacological Network
title_sort predicting the drug safety for traditional chinese medicine through a comparative analysis of withdrawn drugs using pharmacological network
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3657406/
https://www.ncbi.nlm.nih.gov/pubmed/23737823
http://dx.doi.org/10.1155/2013/256782
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