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Natural products attract interest as anticancer options with fewer side effects, lower toxicity, and improved cost effectiveness compared with conventional chemotherapy. This study applies network pharmacology combined with molecular docking to assess N. sativa-derived phytochemicals, aiming to uncover protein targets driving breast cancer progression, supported by in vitro and in vivo validation.","pharmaceuticals  \nArticle  \nNetwork Pharmacology and Experimental Validation to Explore the Potential Mechanism of Nigella sativa for the Treatment of Breast Cancer  \nRawaba Arif 1, Shazia Anwer Bukhari 1,*, Ghulam Mustafa 1, Sibtain Ahmed 2,3 and Mohammed FahadAlbeshr 4  \nCitation: Arif, R.; Bukhari, S.A.; Mustafa, G.; Ahmed, S.; Albeshr, M.F. Network Pharmacology and Experimental Validation to Explore the Potential Mechanism of Nigella sativa for the Treatment of Breast Cancer. Pharmaceuticals 2024, 17, 617 . [https://doi.org/10.3390/ph17050617](https://doi.org/10.3390/ph17050617)  \nAcademic Editors: George  \nMihai Nitulescu and Dragos Mihai  \nReceived: 8 April 2024  \nRevised: 23 April 2024  \nAccepted: 6 May 2024  \nPublished: 10 May 2024  \nCopyright: © 2024 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license ([https://](https://)[ ](https://)[creativecommons.org/licenses/by/](creativecommons.org/licenses/by/)[ ](creativecommons.org/licenses/by/)[4.0/](4.0/)) .  \n1 Department of Biochemistry, Government College University Faisalabad, Faisalabad 38000, Pakistan  \n2 Scripps Institution of Oceanography, University of California San Diego, 9500 Gilman Drive, La Jolla, CA 92093, USA  \n3 Department of Biochemistry, Bahauddin Zakariya University, Multan 60800, Pakistan  \n4 Department of Zoology, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia  \n* Correspondence: [shaziabukhari@gcuf.edu.pk](shaziabukhari@gcuf.edu.pk)  \nAbstract: Breast cancer is a prevalent and potentially life-threatening disease that affects women worldwide. Natural products have gained attention as potential anticancer agents due to their fewer side effects, low toxicity, and cost effectiveness compared to traditional chemotherapy drugs. In the current study, the network pharmacology approach was used following a molecular docking study to evaluate the therapeutic potential of N. sativa-derived phytochemicals against breast cancer. Specifically, the study aimed to identify potential anticancer agents targeting key proteins implicated in breast cancer progression. Five proteins (i.e., EGFR, MAPK3, ESR1, MAPK1, and PTGS2) associated with breast cancer were selected as receptor proteins. Fourteen phytochemicals from N. sativa were prioritized based on drug-likeness (DL) and oral bioavailability (OB) parameters (with criteria set at DL > 0.18 and OB > 30%, respectively) . Subsequent analysis of gene targets identified 283 overlapping genes primarily related to breast cancer pathogenesis. Ten hub genes were identified through topological analysis based on their significance in the KEGG pathway and GO annotations. Molecular docking revealed strong binding affinities between folic acid, betulinic acid, stigmasterol, and selected receptor proteins. These phytochemicals also demonstrated druggability potential. In vitro experiments in the MDA-MB-231 breast cancer cell line revealed that betulinic acid and stigmasterol significantly reduced cell viability after 24 h of treatment, confirming their anticancer activity. Furthermore, in vivo evaluation using a DMBA-induced rat model showed that betulinic acid and stigmasterol contributed to the significant recovery of cancer markers. This study aimed to explore the mechanisms underlying the anticancer potential of N. sativa phytochemicals against breast cancer, with the ultimate goal of identifying novel therapeutic candidates for future drug development. Overall, these results highlight betulinic acid and stigmasterol as promising candidates to develop novel anticancer agents against breast cancer. The comprehensive approach of this study, which integrates network pharmacology and molecular docking study and its experimental validation, strengthens the evidence supporting the therapeutic benefits of N. sativa-derived phytochemicals in breast cancer treatment, m","cbCaicSEiDYMPRl1","https://ap.wps.com/l/cbCaicSEiDYMPRl1","pdf",4895474,23,"English","en",105,"# Introduction\n## Natural products and rationale\n## Study focus and objectives","[{\"question\":\"What is the main goal of this study on Nigella sativa?\",\"answer\":\"To explore the mechanisms behind the anticancer potential of N. sativa-derived phytochemicals for breast cancer and identify candidates for future drug development.\"},{\"question\":\"How were potential targets and compounds evaluated?\",\"answer\":\"Network pharmacology was used following molecular docking to prioritize receptor proteins and phytochemicals, then gene target overlap and hub genes were analyzed with KEGG/GO context.\"},{\"question\":\"Which phytochemicals showed evidence of anticancer activity in experiments?\",\"answer\":\"Betulinic acid and stigmasterol reduced viability of MDA-MB-231 breast cancer cells after 24 h and improved cancer marker outcomes in a DMBA-induced rat model.\"}]","Network Pharmacology and Experimental Validation to Explore the Potential Mechanism of Nigella sativa for the Treatment of Breast Cancer | PDF",1789989813,58,{"code":4,"msg":82,"data":83},"ok",{"site_id":75,"language":74,"slug":84,"title":65,"keywords":85,"description":66,"schema_data":86,"social_meta":140,"head_meta":142,"extra_data":144,"updated_unix":145},"network-pharmacology-and-experimental-validation-to-explore-the-potential-mechanism-of-nigella-sativa-for-the-treatment-of-breast-cancer","",{"@graph":87,"@context":139},[88,102,122],{"@type":89,"itemListElement":90},"BreadcrumbList",[91,95,97,100],{"item":92,"name":93,"@type":94,"position":8},"https://docshare.wps.com","Home","ListItem",{"item":96,"name":9,"@type":94,"position":14},"https://docshare.wps.com/document/",{"item":98,"name":40,"@type":94,"position":99},"https://docshare.wps.com/document/research-report/",3,{"item":101,"name":65,"@type":94,"position":19},"https://docshare.wps.com/document/network-pharmacology-and-experimental-validation-to-explore-the-potential-mechanism-of-nigella-sativa-for-the-treatment-of-breast-cancer/330708/",{"url":101,"name":65,"@type":103,"image":104,"author":109,"headline":65,"publisher":111,"fileFormat":114,"inLanguage":74,"description":66,"dateModified":115,"datePublished":116,"encodingFormat":114,"isAccessibleForFree":117,"interactionStatistic":118},"DigitalDocument",{"url":105,"@type":106,"width":107,"height":108},"https://docshare.wps.com/thumbnails/network-pharmacology-and-experimental-validation-to-explore-the-potential-mechanism-of-nigella-sativa-for-the-treatment-of-breast-cancer/330708.png","ImageObject",300,407,{"name":63,"@type":110},"Person",{"url":92,"name":112,"@type":113},"DocShare","Organization","application/pdf","2026-11-13","2026-09-21",true,{"@type":119,"interactionType":120,"userInteractionCount":39},"InteractionCounter",{"@type":121},"ViewAction",{"@type":123,"mainEntity":124},"FAQPage",[125,131,135],{"name":126,"@type":127,"acceptedAnswer":128},"What is the main goal of this study on Nigella sativa?","Question",{"text":129,"@type":130},"To explore the mechanisms behind the anticancer potential of N. sativa-derived phytochemicals for breast cancer and identify candidates for future drug development.","Answer",{"name":132,"@type":127,"acceptedAnswer":133},"How were potential targets and compounds evaluated?",{"text":134,"@type":130},"Network pharmacology was used following molecular docking to prioritize receptor proteins and phytochemicals, then gene target overlap and hub genes were analyzed with KEGG/GO context.",{"name":136,"@type":127,"acceptedAnswer":137},"Which phytochemicals showed evidence of anticancer activity in experiments?",{"text":138,"@type":130},"Betulinic acid and stigmasterol reduced viability of MDA-MB-231 breast cancer cells after 24 h and improved cancer marker outcomes in a DMBA-induced rat model.","https://schema.org",{"og:url":101,"og:type":141,"og:title":65,"og:site_name":112,"og:description":66},"article",{"robots":143,"canonical":101},"index,follow",{"doc_id":61,"site_id":75},1790330500]