{"title":"评估脆杜仲叶提取物的细胞毒性、化学成分、抗氧化潜力、细胞凋亡关系、分子对接和 MM-GBSA 分析","authors":"Burak Tüzün","doi":"10.1016/j.molstruc.2024.140791","DOIUrl":null,"url":null,"abstract":"<div><div>Medicinal plants have been used in the treatment of diseases for centuries due to their pharmaceutical activities. It is known that a significant majority of medicinal plants have antimicrobial, antiplasmodial and antitrypanosomal activities and are also effective in the treatment of infections. Medicinal plants also make significant contributions to cancer treatment. Medicinal plants of the <em>Rumex genus</em> are widely used in the treatment of skin, liver inflammation-related diseases as well as cancer. Rumex crispus, a sub-class of the Rumex genus, is a perennial plant known for its wavy and curly leaves and is used as a useful alternative in traditional medicine. In this study, cytotoxicity of Rumex crispus plant extracts was determined by MTT method. Extract contents of the plant were determined by GC-MS, antioxidant capacity by kit and relationship with apoptosis genes by RT-PCR. Finally, the molecular interactions between <em>Rumex crispus</em> leaf extracts and certain proteins associated with colon cancer (PDB ID: <span><span>3DTC</span><svg><path></path></svg></span> and <span><span>4UYA</span><svg><path></path></svg></span>) and lung cancer (PDB ID: <span><span>4ZXT</span><svg><path></path></svg></span> and <span><span>5ZMA</span><svg><path></path></svg></span>) were investigated and their respective activity were compared. The binding free energy of the molecule with the highest docking score is computed using MM/GBSA techniques.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1323 ","pages":"Article 140791"},"PeriodicalIF":4.0000,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Evaluation of cytotoxicity, chemical composition, antioxidant potential, apoptosis relationship, molecular docking, and MM-GBSA analysis of Rumex crispus leaf extracts\",\"authors\":\"Burak Tüzün\",\"doi\":\"10.1016/j.molstruc.2024.140791\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Medicinal plants have been used in the treatment of diseases for centuries due to their pharmaceutical activities. It is known that a significant majority of medicinal plants have antimicrobial, antiplasmodial and antitrypanosomal activities and are also effective in the treatment of infections. Medicinal plants also make significant contributions to cancer treatment. Medicinal plants of the <em>Rumex genus</em> are widely used in the treatment of skin, liver inflammation-related diseases as well as cancer. Rumex crispus, a sub-class of the Rumex genus, is a perennial plant known for its wavy and curly leaves and is used as a useful alternative in traditional medicine. In this study, cytotoxicity of Rumex crispus plant extracts was determined by MTT method. Extract contents of the plant were determined by GC-MS, antioxidant capacity by kit and relationship with apoptosis genes by RT-PCR. Finally, the molecular interactions between <em>Rumex crispus</em> leaf extracts and certain proteins associated with colon cancer (PDB ID: <span><span>3DTC</span><svg><path></path></svg></span> and <span><span>4UYA</span><svg><path></path></svg></span>) and lung cancer (PDB ID: <span><span>4ZXT</span><svg><path></path></svg></span> and <span><span>5ZMA</span><svg><path></path></svg></span>) were investigated and their respective activity were compared. The binding free energy of the molecule with the highest docking score is computed using MM/GBSA techniques.</div></div>\",\"PeriodicalId\":16414,\"journal\":{\"name\":\"Journal of Molecular Structure\",\"volume\":\"1323 \",\"pages\":\"Article 140791\"},\"PeriodicalIF\":4.0000,\"publicationDate\":\"2024-11-18\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Molecular Structure\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S002228602403299X\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Structure","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S002228602403299X","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Evaluation of cytotoxicity, chemical composition, antioxidant potential, apoptosis relationship, molecular docking, and MM-GBSA analysis of Rumex crispus leaf extracts
Medicinal plants have been used in the treatment of diseases for centuries due to their pharmaceutical activities. It is known that a significant majority of medicinal plants have antimicrobial, antiplasmodial and antitrypanosomal activities and are also effective in the treatment of infections. Medicinal plants also make significant contributions to cancer treatment. Medicinal plants of the Rumex genus are widely used in the treatment of skin, liver inflammation-related diseases as well as cancer. Rumex crispus, a sub-class of the Rumex genus, is a perennial plant known for its wavy and curly leaves and is used as a useful alternative in traditional medicine. In this study, cytotoxicity of Rumex crispus plant extracts was determined by MTT method. Extract contents of the plant were determined by GC-MS, antioxidant capacity by kit and relationship with apoptosis genes by RT-PCR. Finally, the molecular interactions between Rumex crispus leaf extracts and certain proteins associated with colon cancer (PDB ID: 3DTC and 4UYA) and lung cancer (PDB ID: 4ZXT and 5ZMA) were investigated and their respective activity were compared. The binding free energy of the molecule with the highest docking score is computed using MM/GBSA techniques.
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