Integrated in silico pharmacology of Pleurotus ostreatus derived bioactive compounds targeting EGFR using network pharmacology and molecular simulations

Integrated in silico pharmacology of Pleurotus ostreatus derived bioactive compounds targeting EGFR using network pharmacology and molecular simulations | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Research Article Integrated in silico pharmacology of Pleurotus ostreatus derived bioactive compounds targeting EGFR using network pharmacology and molecular simulations Supriya Maurya, Saba Ehsan, Anupriya Chaudhary, Shivanand Yadav, and 1 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-9167651/v1 This work is licensed under a CC BY 4.0 License Status: Under Revision Version 1 posted 18 You are reading this latest preprint version Abstract Cancer remains a most important worldwide health burden, demanding the progress of pioneering and mechanism-driven therapeutic strategies. In this study, we employed an consolidative in silico pharmacology approach combination network pharmacology, molecular docking, ADMET profiling, and molecular dynamics simulations to examine the anticancer potential of Pleurotus ostreatus -derived bioactive compounds. Nine phytochemicals with favorable pharmacokinetic and toxicological profiles were identified, yielding 138 presumed cancer-associated targets. Protein–protein interaction (PPI) network analysis highlighted 15 key hub genes, including CASP3, EGFR, ESR1, HSP90AA1, PPARG, MDM2, PARP1, SRC, PIK3CA, RELA, JAK2, PTGS2, GSK3B, PIK3R1, and TLR4, which are judgmentally complex in multiple cancer types such as breast, colorectal, liver, and lung cancers. Functional enrichment analysis further exposed their significant engrossment in varied oncogenic signaling pathways. Among these targets, EGFR appeared as a projecting therapeutic node. Molecular docking identified lovastatin as the most promising candidate, showing strong binding affinity toward EGFR. The steadiness and interaction dynamics of the lovastatin–EGFR complex were further confirmed through molecular dynamics simulations, while ADMET analysis supported its favorable drug-likeness and safety profile. Collectively, this study highlights the potential of P. ostreatus -derived compounds, predominantly lovastatin, as multi-target anticancer agents. More importantly, it establishes the power of integrating computational and systems-level approaches to quicken the identification of novel therapeutics. Further experimental validation is acceptable to confirm these findings and enable their translational application in cancer therapy. Cancer. P. ostreatus. protein-protein interaction. ADMET. molecular docking. dynamic simulation Full Text Additional Declarations No competing interests reported. Supplementary Files ncombinedremveduplicate.xlsx SupplementaryTableS1TumorSuppressorGenes.csv floatimage1.png Cite Share Download PDF Status: Under Revision Version 1 posted Editorial decision: Revision requested 06 May, 2026 Reviews received at journal 03 May, 2026 Reviews received at journal 02 May, 2026 Reviewers agreed at journal 28 Apr, 2026 Reviewers agreed at journal 24 Apr, 2026 Reviewers agreed at journal 24 Apr, 2026 Reviewers agreed at journal 23 Apr, 2026 Reviews received at journal 23 Apr, 2026 Reviews received at journal 22 Apr, 2026 Reviewers agreed at journal 22 Apr, 2026 Reviewers agreed at journal 22 Apr, 2026 Reviews received at journal 21 Apr, 2026 Reviewers agreed at journal 21 Apr, 2026 Reviewers agreed at journal 11 Apr, 2026 Reviewers invited by journal 05 Apr, 2026 Editor assigned by journal 21 Mar, 2026 Submission checks completed at journal 21 Mar, 2026 First submitted to journal 19 Mar, 2026 You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. 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Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-9167651","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":618104936,"identity":"3ea3653a-8b9c-42a3-9270-9ea13297a7cd","order_by":0,"name":"Supriya Maurya","email":"","orcid":"","institution":"University of Allahabad","correspondingAuthor":false,"prefix":"","firstName":"Supriya","middleName":"","lastName":"Maurya","suffix":""},{"id":618104937,"identity":"c496f8bc-f2fc-4bbb-97c9-9b814439b36c","order_by":1,"name":"Saba Ehsan","email":"","orcid":"","institution":"University of Allahabad","correspondingAuthor":false,"prefix":"","firstName":"Saba","middleName":"","lastName":"Ehsan","suffix":""},{"id":618104938,"identity":"fac925f4-94b6-4f6c-81f7-20f217a810f1","order_by":2,"name":"Anupriya Chaudhary","email":"","orcid":"","institution":"University of Allahabad","correspondingAuthor":false,"prefix":"","firstName":"Anupriya","middleName":"","lastName":"Chaudhary","suffix":""},{"id":618104939,"identity":"a7e2bf3a-c36b-45af-8896-daf40d8cf4b8","order_by":3,"name":"Shivanand Yadav","email":"","orcid":"","institution":"University of Allahabad","correspondingAuthor":false,"prefix":"","firstName":"Shivanand","middleName":"","lastName":"Yadav","suffix":""},{"id":618104940,"identity":"4b0df4b2-de9e-4e1f-aad2-d494ce8eb2fb","order_by":4,"name":"Mohan P. 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