{"title":"探索网纹花提取物的治疗潜力：用于癌症治疗和抗炎活性的分子对接、动力学和 ADMET 特性。","authors":"Pratheep Thangaraj, Ekambaram Gayathiri, Palanisamy Prakash, Dhivya Viswanathan, Mostafizur Rahaman, Saravanan Pandiaraj, Nagarajan S, Rekha Anantharaman, Rajakumar Govindasamy","doi":"10.1080/10286020.2024.2435983","DOIUrl":null,"url":null,"abstract":"<p><p>Colorectal cancer remains a global health challenge, prompting the exploration of natural compounds for treatment. <i>Annona reticulata</i> shows promise as a source of activity biomolecules. This study analyzed the dynamics, molecular docking and ADMET properties of the extract, highlighting interaction with inflammatory protein. Key findings include compounds with binding energies of -9.61 and -9.01 kcal/mol for 5fia and 7cx2 receptors. Simulations over 100 ns assessed RMSD, RMSF, SASA, and H-bonding, confirming stability and favorable ADME/toxicity profiles. These results highlight <i>A. reticulata</i> as a promising candidate for developing anti-inflammatory and anticancer drugs.[Figure: see text].</p>","PeriodicalId":15180,"journal":{"name":"Journal of Asian Natural Products Research","volume":" ","pages":"1-23"},"PeriodicalIF":1.3000,"publicationDate":"2024-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Exploring the therapeutic potential of <i>Annona reticulata</i> extract: molecular docking, dynamics, and ADMET properties for cancer treatment and anti-inflammatory activity.\",\"authors\":\"Pratheep Thangaraj, Ekambaram Gayathiri, Palanisamy Prakash, Dhivya Viswanathan, Mostafizur Rahaman, Saravanan Pandiaraj, Nagarajan S, Rekha Anantharaman, Rajakumar Govindasamy\",\"doi\":\"10.1080/10286020.2024.2435983\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>Colorectal cancer remains a global health challenge, prompting the exploration of natural compounds for treatment. <i>Annona reticulata</i> shows promise as a source of activity biomolecules. This study analyzed the dynamics, molecular docking and ADMET properties of the extract, highlighting interaction with inflammatory protein. Key findings include compounds with binding energies of -9.61 and -9.01 kcal/mol for 5fia and 7cx2 receptors. Simulations over 100 ns assessed RMSD, RMSF, SASA, and H-bonding, confirming stability and favorable ADME/toxicity profiles. These results highlight <i>A. reticulata</i> as a promising candidate for developing anti-inflammatory and anticancer drugs.[Figure: see text].</p>\",\"PeriodicalId\":15180,\"journal\":{\"name\":\"Journal of Asian Natural Products Research\",\"volume\":\" \",\"pages\":\"1-23\"},\"PeriodicalIF\":1.3000,\"publicationDate\":\"2024-12-13\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Asian Natural Products Research\",\"FirstCategoryId\":\"3\",\"ListUrlMain\":\"https://doi.org/10.1080/10286020.2024.2435983\",\"RegionNum\":3,\"RegionCategory\":\"医学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, APPLIED\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Asian Natural Products Research","FirstCategoryId":"3","ListUrlMain":"https://doi.org/10.1080/10286020.2024.2435983","RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, APPLIED","Score":null,"Total":0}
Exploring the therapeutic potential of Annona reticulata extract: molecular docking, dynamics, and ADMET properties for cancer treatment and anti-inflammatory activity.
Colorectal cancer remains a global health challenge, prompting the exploration of natural compounds for treatment. Annona reticulata shows promise as a source of activity biomolecules. This study analyzed the dynamics, molecular docking and ADMET properties of the extract, highlighting interaction with inflammatory protein. Key findings include compounds with binding energies of -9.61 and -9.01 kcal/mol for 5fia and 7cx2 receptors. Simulations over 100 ns assessed RMSD, RMSF, SASA, and H-bonding, confirming stability and favorable ADME/toxicity profiles. These results highlight A. reticulata as a promising candidate for developing anti-inflammatory and anticancer drugs.[Figure: see text].
期刊介绍：
The Journal of Asian Natural Products Research (JANPR) publishes chemical and pharmaceutical studies in the English language in the field of natural product research on Asian ethnic medicine. The journal publishes work from scientists in Asian countries, e.g. China, Japan, Korea and India, including contributions from other countries concerning natural products of Asia. The journal is chemistry-orientated. Major fields covered are: isolation and structural elucidation of natural constituents (including those for non-medical uses), synthesis and transformation (including biosynthesis and biotransformation) of natural products, pharmacognosy, and allied topics. Biological evaluation of crude extracts are acceptable only as supporting data for pure isolates with well-characterized structures.
All published research articles in this journal have undergone rigorous peer review, based on initial editor screening and anonymized refereeing by at least two expert referees.
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