{"title":"从牛樟芝中筛选有望抗癌的植物化学物质的计算方法","authors":"","doi":"10.1016/j.jksus.2024.103383","DOIUrl":null,"url":null,"abstract":"<div><p>Objectives.</p><p><em>In silico</em> techniques are a highly efficient, cost-effective, and rapid approach to identify potent herbal lead compounds with therapeutic potential against cancer. Phytochemicals are abundant in plants and may represent a promising cancer prevention and treatment approach. The plant species <em>Oxalis corniculata</em> has long been employed in traditional medicine to treat various diseases. Indeed, previous studies have demonstrated the anti-cancer properties of the crude extract obtained from this plant. However, further research is essential to elucidate precisely the underlying molecular mechanisms responsible for these activities.</p><p>Methods.</p><p>The study investigated the potential of bioactive compounds from <em>O. corniculata</em> to bind with different targets of anti-cancer drugs. Employing molecular docking and drug-likeness, 19 bioactive compounds from the plant were tested as potential anti-cancer leads. Compounds that exhibit both favorable drug-likeness and binding energies comparable to those of standard drugs like curcumin, doxorubicin, and paclitaxel were selected for further evaluation of their pharmacokinetic properties.</p><p>Results and Conclusions.</p><p>Among the 19 selected phytoconstituents of <em>O. corniculata</em>, compounds 15 and 16 exhibited the most effective binding energy (−8.68, −8.22 and −8.70, −8.22, −8.52 kcal/mol, respectively) with key cancer targets including Programmed death-ligand 1 (PDB: 7bea), B-Raf proto-oncogene, serine/threonine kinase (PDB: 8c7y) and poly (ADP-ribose) polymerase (PDB: 7kk4). Pharmacokinetic and toxicity analysis provided additional insights into the potential of these compounds as anti-cancer drugs. The computational analysis holds promise in accelerating the development of novel drug therapies aimed at treating various cancer types.</p></div>","PeriodicalId":16205,"journal":{"name":"Journal of King Saud University - Science","volume":null,"pages":null},"PeriodicalIF":3.7000,"publicationDate":"2024-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1018364724002957/pdfft?md5=96506597c6db5f84725bb4b39ca10815&pid=1-s2.0-S1018364724002957-main.pdf","citationCount":"0","resultStr":"{\"title\":\"A computational approach for screening of phytochemicals from Oxalis corniculata as promising anti-cancer candidates\",\"authors\":\"\",\"doi\":\"10.1016/j.jksus.2024.103383\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Objectives.</p><p><em>In silico</em> techniques are a highly efficient, cost-effective, and rapid approach to identify potent herbal lead compounds with therapeutic potential against cancer. Phytochemicals are abundant in plants and may represent a promising cancer prevention and treatment approach. The plant species <em>Oxalis corniculata</em> has long been employed in traditional medicine to treat various diseases. Indeed, previous studies have demonstrated the anti-cancer properties of the crude extract obtained from this plant. However, further research is essential to elucidate precisely the underlying molecular mechanisms responsible for these activities.</p><p>Methods.</p><p>The study investigated the potential of bioactive compounds from <em>O. corniculata</em> to bind with different targets of anti-cancer drugs. Employing molecular docking and drug-likeness, 19 bioactive compounds from the plant were tested as potential anti-cancer leads. Compounds that exhibit both favorable drug-likeness and binding energies comparable to those of standard drugs like curcumin, doxorubicin, and paclitaxel were selected for further evaluation of their pharmacokinetic properties.</p><p>Results and Conclusions.</p><p>Among the 19 selected phytoconstituents of <em>O. corniculata</em>, compounds 15 and 16 exhibited the most effective binding energy (−8.68, −8.22 and −8.70, −8.22, −8.52 kcal/mol, respectively) with key cancer targets including Programmed death-ligand 1 (PDB: 7bea), B-Raf proto-oncogene, serine/threonine kinase (PDB: 8c7y) and poly (ADP-ribose) polymerase (PDB: 7kk4). Pharmacokinetic and toxicity analysis provided additional insights into the potential of these compounds as anti-cancer drugs. The computational analysis holds promise in accelerating the development of novel drug therapies aimed at treating various cancer types.</p></div>\",\"PeriodicalId\":16205,\"journal\":{\"name\":\"Journal of King Saud University - Science\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":3.7000,\"publicationDate\":\"2024-08-03\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.sciencedirect.com/science/article/pii/S1018364724002957/pdfft?md5=96506597c6db5f84725bb4b39ca10815&pid=1-s2.0-S1018364724002957-main.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of King Saud University - Science\",\"FirstCategoryId\":\"103\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S1018364724002957\",\"RegionNum\":3,\"RegionCategory\":\"综合性期刊\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"MULTIDISCIPLINARY SCIENCES\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of King Saud University - Science","FirstCategoryId":"103","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1018364724002957","RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"MULTIDISCIPLINARY SCIENCES","Score":null,"Total":0}
A computational approach for screening of phytochemicals from Oxalis corniculata as promising anti-cancer candidates
Objectives.
In silico techniques are a highly efficient, cost-effective, and rapid approach to identify potent herbal lead compounds with therapeutic potential against cancer. Phytochemicals are abundant in plants and may represent a promising cancer prevention and treatment approach. The plant species Oxalis corniculata has long been employed in traditional medicine to treat various diseases. Indeed, previous studies have demonstrated the anti-cancer properties of the crude extract obtained from this plant. However, further research is essential to elucidate precisely the underlying molecular mechanisms responsible for these activities.
Methods.
The study investigated the potential of bioactive compounds from O. corniculata to bind with different targets of anti-cancer drugs. Employing molecular docking and drug-likeness, 19 bioactive compounds from the plant were tested as potential anti-cancer leads. Compounds that exhibit both favorable drug-likeness and binding energies comparable to those of standard drugs like curcumin, doxorubicin, and paclitaxel were selected for further evaluation of their pharmacokinetic properties.
Results and Conclusions.
Among the 19 selected phytoconstituents of O. corniculata, compounds 15 and 16 exhibited the most effective binding energy (−8.68, −8.22 and −8.70, −8.22, −8.52 kcal/mol, respectively) with key cancer targets including Programmed death-ligand 1 (PDB: 7bea), B-Raf proto-oncogene, serine/threonine kinase (PDB: 8c7y) and poly (ADP-ribose) polymerase (PDB: 7kk4). Pharmacokinetic and toxicity analysis provided additional insights into the potential of these compounds as anti-cancer drugs. The computational analysis holds promise in accelerating the development of novel drug therapies aimed at treating various cancer types.
期刊介绍:
Journal of King Saud University – Science is an official refereed publication of King Saud University and the publishing services is provided by Elsevier. It publishes peer-reviewed research articles in the fields of physics, astronomy, mathematics, statistics, chemistry, biochemistry, earth sciences, life and environmental sciences on the basis of scientific originality and interdisciplinary interest. It is devoted primarily to research papers but short communications, reviews and book reviews are also included. The editorial board and associated editors, composed of prominent scientists from around the world, are representative of the disciplines covered by the journal.