Ifeanyi Edozie Otuokere, Julian Ibeji Iheanyichukwu, Onuchi Marygem Mac-Kalunta, Chinedum Ifeanyi Nwankwo, Comfort Michael Ngwu, Stella Mbanyeaku Ufearoh, Brendan Chidozie Asogwa, Henry Chibueze Osiagor, Felix Chigozie Nwadire
{"title":"Network pharmacology and molecular docking to reveal the pharmacological mechanisms of <i>Abelmoschus esculentus</i> (l.) moench in treating breast cancer.","authors":"Ifeanyi Edozie Otuokere, Julian Ibeji Iheanyichukwu, Onuchi Marygem Mac-Kalunta, Chinedum Ifeanyi Nwankwo, Comfort Michael Ngwu, Stella Mbanyeaku Ufearoh, Brendan Chidozie Asogwa, Henry Chibueze Osiagor, Felix Chigozie Nwadire","doi":"10.1007/s40203-025-00329-1","DOIUrl":null,"url":null,"abstract":"<p><p>Breast cancer (BCa) is a major global health issue, impacting millions of women globally. A variety of synthetic medications exist for BRCA treatment; however, many of them have elevated risks of side effects and long-term therapy complications. Traditional formulations are gaining popularity as they resolve certain difficulties. This study utilises network pharmacology (NP) and molecular docking to elucidate the pharmacological processes of <i>Abelmoschus esculentus</i> (L.) Moench (AE) in the treatment of BCa. The phytoconstituents of AE were sourced from published literature and different databases. Lipinski's rule of five served as the standard for pharmacokinetic features, specifically focusing on compounds that adhere to Lipinski's criterion. Potential AE compound targets were obtained from SwissTargetPrediction. The GeneCard database was used for the BCa targets. The PPI of 183 common genes was evaluated using the STRING database. The GO and KEGG pathway analysis was conducted utilising the ShinyGO database. Docking studies were performed using PyRx virtual screening software. Molecular dynamics (MD) was performed using the Schrodinger suite. The Venn diagram illustrated 183 shared targets identified between the drugs and BCa. The 10 principal hub genes found are AKT1, HSP90AA1, PARP1, EGFR, ESR1, HIF1A, EP300, JUN, MAPK3, and MMP9. Analyses of protein-protein interactions (PPI), Gene Ontology (GO), and Kyoto Encyclopaedia of Genes and Genomes (KEGG) pathway enrichment identified major biological processes and pathways implicated in cancer development. Docking has demonstrated robust interactions and may provide a strategy for suppressing BCa. MD results implied stability of the complex. The integrative approach elucidated not only the pharmacological property of AE in action against BCa but also laid a theoretical foundation for subsequent experimental verifications. This indeed helped further the development of novel therapeutic strategies using natural compounds for BCa treatment.</p><p><strong>Graphical abstract: </strong></p>","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":"13 1","pages":"40"},"PeriodicalIF":0.0000,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11885217/pdf/","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"In silico pharmacology","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1007/s40203-025-00329-1","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/1/1 0:00:00","PubModel":"eCollection","JCR":"","JCRName":"","Score":null,"Total":0}
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Abstract
Breast cancer (BCa) is a major global health issue, impacting millions of women globally. A variety of synthetic medications exist for BRCA treatment; however, many of them have elevated risks of side effects and long-term therapy complications. Traditional formulations are gaining popularity as they resolve certain difficulties. This study utilises network pharmacology (NP) and molecular docking to elucidate the pharmacological processes of Abelmoschus esculentus (L.) Moench (AE) in the treatment of BCa. The phytoconstituents of AE were sourced from published literature and different databases. Lipinski's rule of five served as the standard for pharmacokinetic features, specifically focusing on compounds that adhere to Lipinski's criterion. Potential AE compound targets were obtained from SwissTargetPrediction. The GeneCard database was used for the BCa targets. The PPI of 183 common genes was evaluated using the STRING database. The GO and KEGG pathway analysis was conducted utilising the ShinyGO database. Docking studies were performed using PyRx virtual screening software. Molecular dynamics (MD) was performed using the Schrodinger suite. The Venn diagram illustrated 183 shared targets identified between the drugs and BCa. The 10 principal hub genes found are AKT1, HSP90AA1, PARP1, EGFR, ESR1, HIF1A, EP300, JUN, MAPK3, and MMP9. Analyses of protein-protein interactions (PPI), Gene Ontology (GO), and Kyoto Encyclopaedia of Genes and Genomes (KEGG) pathway enrichment identified major biological processes and pathways implicated in cancer development. Docking has demonstrated robust interactions and may provide a strategy for suppressing BCa. MD results implied stability of the complex. The integrative approach elucidated not only the pharmacological property of AE in action against BCa but also laid a theoretical foundation for subsequent experimental verifications. This indeed helped further the development of novel therapeutic strategies using natural compounds for BCa treatment.
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