Esraa M Abdelhady, Mohammed N A Khalil, Mohamed A Rabeh, Saad A Alshehri, Omar Sabry, Mona M Hashem
{"title":"通过LC-QTOF-MS/MS化学分析、网络药理学、分子对接等手段揭示红海赤藓属植物的细胞毒性。","authors":"Esraa M Abdelhady, Mohammed N A Khalil, Mohamed A Rabeh, Saad A Alshehri, Omar Sabry, Mona M Hashem","doi":"10.1080/13880209.2025.2534573","DOIUrl":null,"url":null,"abstract":"<p><strong>Context: </strong>Breast and liver cancers remain significant global health challenges, necessitating the discovery of novel anticancer agents. Marine cyanobacteria, such as <i>Moorena producens</i> belonging to the family: Oscillatoriaceae, are rich sources of bioactive compounds with potential anticancer properties.</p><p><strong>Objective: </strong>This study aims to identify and characterize bioactive compounds from <i>M. producens</i> and evaluate their anticancer activity against breast and liver cancer cell lines.</p><p><strong>Materials and methods: </strong><i>M. producens</i> was collected and authenticated using 16S rRNA sequencing. The ethanolic extract was analyzed using LC-QTOF-MS/MS to identify the potential bioactive metabolites. Network pharmacology analysis was employed to predict the potential targets of these compounds. The crude extract was fractionated, and the fractions were screened for the anticancer activity against MCF-7 and HepG2 cell lines.</p><p><strong>Results: </strong>LC-QTOF-MS/MS analysis identified 25 metabolites, including apocarotenoids, spirovetivane alkaloids, and toxins. Network pharmacology analysis suggested that malyngamide D, isomalyngamide I, mueggelone, 11,12-didehydrospironostoic acid, and 12-hydroxy-2-oxo-11-epi-hinesol were potential bioactive compounds targeting proto-oncogene tyrosine-protein kinase (Src), mitogen-activated protein kinase 3(MAPK3), and MAPK1 kinases. Molecular docking studies further supported these findings, with 11,12-didehydrospironostoic acid exhibiting strong binding affinities to Src and MAPK1 kinases. Among the nine fractions obtained, Fraction 1 showed the most potent anticancer activity against both MCF-7 and HepG2 cell lines, with IC<sub>50</sub> values, 59.63 ± 7.1 and 149.23 ± 0.9 µg/mL, respectively.</p><p><strong>Discussion and conclusion: </strong>The results of this study highlight the potential of <i>M. producens</i> as a source of novel anticancer compounds. Further investigation of the bioactive compounds in Fractions 1 and 2 may lead to the discovery of promising anticancer agents.</p>","PeriodicalId":19942,"journal":{"name":"Pharmaceutical Biology","volume":"63 1","pages":"549-566"},"PeriodicalIF":4.8000,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12320260/pdf/","citationCount":"0","resultStr":"{\"title\":\"Unveiling the cytotoxicity of Red Sea <i>Moorena producens via</i> LC-QTOF-MS/MS chemical profiling, network pharmacology, and molecular docking.\",\"authors\":\"Esraa M Abdelhady, Mohammed N A Khalil, Mohamed A Rabeh, Saad A Alshehri, Omar Sabry, Mona M Hashem\",\"doi\":\"10.1080/13880209.2025.2534573\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><strong>Context: </strong>Breast and liver cancers remain significant global health challenges, necessitating the discovery of novel anticancer agents. Marine cyanobacteria, such as <i>Moorena producens</i> belonging to the family: Oscillatoriaceae, are rich sources of bioactive compounds with potential anticancer properties.</p><p><strong>Objective: </strong>This study aims to identify and characterize bioactive compounds from <i>M. producens</i> and evaluate their anticancer activity against breast and liver cancer cell lines.</p><p><strong>Materials and methods: </strong><i>M. producens</i> was collected and authenticated using 16S rRNA sequencing. The ethanolic extract was analyzed using LC-QTOF-MS/MS to identify the potential bioactive metabolites. Network pharmacology analysis was employed to predict the potential targets of these compounds. The crude extract was fractionated, and the fractions were screened for the anticancer activity against MCF-7 and HepG2 cell lines.</p><p><strong>Results: </strong>LC-QTOF-MS/MS analysis identified 25 metabolites, including apocarotenoids, spirovetivane alkaloids, and toxins. Network pharmacology analysis suggested that malyngamide D, isomalyngamide I, mueggelone, 11,12-didehydrospironostoic acid, and 12-hydroxy-2-oxo-11-epi-hinesol were potential bioactive compounds targeting proto-oncogene tyrosine-protein kinase (Src), mitogen-activated protein kinase 3(MAPK3), and MAPK1 kinases. Molecular docking studies further supported these findings, with 11,12-didehydrospironostoic acid exhibiting strong binding affinities to Src and MAPK1 kinases. Among the nine fractions obtained, Fraction 1 showed the most potent anticancer activity against both MCF-7 and HepG2 cell lines, with IC<sub>50</sub> values, 59.63 ± 7.1 and 149.23 ± 0.9 µg/mL, respectively.</p><p><strong>Discussion and conclusion: </strong>The results of this study highlight the potential of <i>M. producens</i> as a source of novel anticancer compounds. Further investigation of the bioactive compounds in Fractions 1 and 2 may lead to the discovery of promising anticancer agents.</p>\",\"PeriodicalId\":19942,\"journal\":{\"name\":\"Pharmaceutical Biology\",\"volume\":\"63 1\",\"pages\":\"549-566\"},\"PeriodicalIF\":4.8000,\"publicationDate\":\"2025-12-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12320260/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Pharmaceutical Biology\",\"FirstCategoryId\":\"3\",\"ListUrlMain\":\"https://doi.org/10.1080/13880209.2025.2534573\",\"RegionNum\":3,\"RegionCategory\":\"医学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2025/8/1 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"Q1\",\"JCRName\":\"MEDICAL LABORATORY TECHNOLOGY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Pharmaceutical Biology","FirstCategoryId":"3","ListUrlMain":"https://doi.org/10.1080/13880209.2025.2534573","RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/8/1 0:00:00","PubModel":"Epub","JCR":"Q1","JCRName":"MEDICAL LABORATORY TECHNOLOGY","Score":null,"Total":0}
Unveiling the cytotoxicity of Red Sea Moorena producens via LC-QTOF-MS/MS chemical profiling, network pharmacology, and molecular docking.
Context: Breast and liver cancers remain significant global health challenges, necessitating the discovery of novel anticancer agents. Marine cyanobacteria, such as Moorena producens belonging to the family: Oscillatoriaceae, are rich sources of bioactive compounds with potential anticancer properties.
Objective: This study aims to identify and characterize bioactive compounds from M. producens and evaluate their anticancer activity against breast and liver cancer cell lines.
Materials and methods: M. producens was collected and authenticated using 16S rRNA sequencing. The ethanolic extract was analyzed using LC-QTOF-MS/MS to identify the potential bioactive metabolites. Network pharmacology analysis was employed to predict the potential targets of these compounds. The crude extract was fractionated, and the fractions were screened for the anticancer activity against MCF-7 and HepG2 cell lines.
Results: LC-QTOF-MS/MS analysis identified 25 metabolites, including apocarotenoids, spirovetivane alkaloids, and toxins. Network pharmacology analysis suggested that malyngamide D, isomalyngamide I, mueggelone, 11,12-didehydrospironostoic acid, and 12-hydroxy-2-oxo-11-epi-hinesol were potential bioactive compounds targeting proto-oncogene tyrosine-protein kinase (Src), mitogen-activated protein kinase 3(MAPK3), and MAPK1 kinases. Molecular docking studies further supported these findings, with 11,12-didehydrospironostoic acid exhibiting strong binding affinities to Src and MAPK1 kinases. Among the nine fractions obtained, Fraction 1 showed the most potent anticancer activity against both MCF-7 and HepG2 cell lines, with IC50 values, 59.63 ± 7.1 and 149.23 ± 0.9 µg/mL, respectively.
Discussion and conclusion: The results of this study highlight the potential of M. producens as a source of novel anticancer compounds. Further investigation of the bioactive compounds in Fractions 1 and 2 may lead to the discovery of promising anticancer agents.
期刊介绍：
Pharmaceutical Biology will publish manuscripts describing the discovery, methods for discovery, description, analysis characterization, and production/isolation (including sources and surveys) of biologically-active chemicals or other substances, drugs, pharmaceutical products, or preparations utilized in systems of traditional medicine.
Topics may generally encompass any facet of natural product research related to pharmaceutical biology. Papers dealing with agents or topics related to natural product drugs are also appropriate (e.g., semi-synthetic derivatives). Manuscripts will be published as reviews, perspectives, regular research articles, and short communications. The primary criteria for acceptance and publication are scientific rigor and potential to advance the field.
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