Predicting the potential toxicity of 26 components in Cassiae semen using in silico and in vitro approaches
Cassiae semen are dried and ripe seeds of Cassia obtusifolia L. or Cassia tora L. (Fabaceae) and have been made into roasted tea or used as a traditional medicine in Asian countries. However, it was reported to result in liver and renal toxicity. The components of Cassiae semen that induce hepatotox...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2021-01-01
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| Series: | Current Research in Toxicology |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2666027X21000244 |
| _version_ | 1819096486753861632 |
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| author | Jinlan Yang Shuo Wang Tao Zhang Yuqing Sun Lifeng Han Prince Osei Banahene Qi Wang |
| author_facet | Jinlan Yang Shuo Wang Tao Zhang Yuqing Sun Lifeng Han Prince Osei Banahene Qi Wang |
| author_sort | Jinlan Yang |
| collection | DOAJ |
| description | Cassiae semen are dried and ripe seeds of Cassia obtusifolia L. or Cassia tora L. (Fabaceae) and have been made into roasted tea or used as a traditional medicine in Asian countries. However, it was reported to result in liver and renal toxicity. The components of Cassiae semen that induce hepatotoxicity or nephrotoxicity remain unknown. In the present study, we evaluate the potential toxicity of 26 newly isolated compounds from Cassiae semen using quantitative structure–activity relationship (QSAR) methods and co-culture of hepatic and renal cell approaches, and we aim to illustrate the relationship between the structural characteristics and cytotoxicity by general linear models (GLMs). Both the QSAR models and co-culture of hepatic and renal cell systems predicted that 6 compounds were potentially hepatotoxic, 10 compounds were potentially nephrotoxic, and specific anthraquinones and anthraquinone-glucosides were potential toxicants in Cassiae semen. Specific groups such as –OH and –OCH3 at the R1, R2, R3, and R7 positions influenced the cytotoxicity. |
| first_indexed | 2024-12-21T23:59:58Z |
| format | Article |
| id | doaj.art-55b7ca2c89054f7db0ac16f3eeb23555 |
| institution | Directory Open Access Journal |
| issn | 2666-027X |
| language | English |
| last_indexed | 2024-12-21T23:59:58Z |
| publishDate | 2021-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Current Research in Toxicology |
| spelling | doaj.art-55b7ca2c89054f7db0ac16f3eeb235552022-12-21T18:45:44ZengElsevierCurrent Research in Toxicology2666-027X2021-01-012237245Predicting the potential toxicity of 26 components in Cassiae semen using in silico and in vitro approachesJinlan Yang0Shuo Wang1Tao Zhang2Yuqing Sun3Lifeng Han4Prince Osei Banahene5Qi Wang6Department of Toxicology, School of Public Health, Peking University, Beijing 100191, ChinaDepartment of Toxicology, School of Public Health, Peking University, Beijing 100191, ChinaDepartment of Toxicology, School of Public Health, Peking University, Beijing 100191, ChinaDepartment of Toxicology, School of Public Health, Peking University, Beijing 100191, ChinaState Key Laboratory of Component-based Chinese Medicine, Tianjin Key Laboratory of TCM Chemistry and Analysis, Tianjin University of Traditional Chinese Medicine, 10 Poyanghu Road, Jinghai District, Tianjin 301617, PR ChinaIqvia-west Africa, c/o Noguchi Memorial Institute for Medical Research, P.O. Box LG 581, Legon-Accra, GhanaDepartment of Toxicology, School of Public Health, Peking University, Beijing 100191, China; Key Laboratory of State Administration of Traditional Chinese Medicine (TCM) for Compatibility Toxicology, Beijing 100191, China; Beijing Key Laboratory of Toxicological Research and Risk Assessment for Food Safety, Beijing 100191, China; Corresponding author at: Department of Toxicology, School of Public Health, Peking University, No. 38 Xueyuan Road, Haidian District, Beijing 100191, People’s Republic of China.Cassiae semen are dried and ripe seeds of Cassia obtusifolia L. or Cassia tora L. (Fabaceae) and have been made into roasted tea or used as a traditional medicine in Asian countries. However, it was reported to result in liver and renal toxicity. The components of Cassiae semen that induce hepatotoxicity or nephrotoxicity remain unknown. In the present study, we evaluate the potential toxicity of 26 newly isolated compounds from Cassiae semen using quantitative structure–activity relationship (QSAR) methods and co-culture of hepatic and renal cell approaches, and we aim to illustrate the relationship between the structural characteristics and cytotoxicity by general linear models (GLMs). Both the QSAR models and co-culture of hepatic and renal cell systems predicted that 6 compounds were potentially hepatotoxic, 10 compounds were potentially nephrotoxic, and specific anthraquinones and anthraquinone-glucosides were potential toxicants in Cassiae semen. Specific groups such as –OH and –OCH3 at the R1, R2, R3, and R7 positions influenced the cytotoxicity.http://www.sciencedirect.com/science/article/pii/S2666027X21000244QSAR modelsIdMOC systemCassiae semenAnthraquinone |
| spellingShingle | Jinlan Yang Shuo Wang Tao Zhang Yuqing Sun Lifeng Han Prince Osei Banahene Qi Wang Predicting the potential toxicity of 26 components in Cassiae semen using in silico and in vitro approaches Current Research in Toxicology QSAR models IdMOC system Cassiae semen Anthraquinone |
| title | Predicting the potential toxicity of 26 components in Cassiae semen using in silico and in vitro approaches |
| title_full | Predicting the potential toxicity of 26 components in Cassiae semen using in silico and in vitro approaches |
| title_fullStr | Predicting the potential toxicity of 26 components in Cassiae semen using in silico and in vitro approaches |
| title_full_unstemmed | Predicting the potential toxicity of 26 components in Cassiae semen using in silico and in vitro approaches |
| title_short | Predicting the potential toxicity of 26 components in Cassiae semen using in silico and in vitro approaches |
| title_sort | predicting the potential toxicity of 26 components in cassiae semen using in silico and in vitro approaches |
| topic | QSAR models IdMOC system Cassiae semen Anthraquinone |
| url | http://www.sciencedirect.com/science/article/pii/S2666027X21000244 |
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