Exploring the Mechanism of Platycladi Cacumen in Intervening Androgenetic Alopecia Based on Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation

Exploring the Mechanism of Platycladi Cacumen in Intervening Androgenetic Alopecia Based on Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation | 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 Article Exploring the Mechanism of Platycladi Cacumen in Intervening Androgenetic Alopecia Based on Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation jianing liu, Hexiang Mei, Chuanpeng Ren, Yan Ma This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-8186049/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 02 Feb, 2026 Read the published version in Scientific Reports → Version 1 posted 12 You are reading this latest preprint version Abstract As a traditional hair-growth-promoting herb, Platycladi Cacumen(PC) has a long history of folk application in the field of hair loss improvement. Preliminary modern pharmacological studies have suggested that its active components may exert potential effects by regulating hair follicle-related signaling pathways; however, for androgenetic alopecia (AGA), the exact targets and specific regulatory mechanisms of PC remain unelucidated, which provides a direction for research on natural drug-based intervention in AGA. In this study, network pharmacology was employed to predict the active components and core targets of PC. Targets associated with AGA were collected, and the intersection targets between PC and AGA were identified. Subsequently, protein-protein interaction (PPI) analysis, Gene Ontology (GO) enrichment analysis, and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analysis were performed on the intersection targets to screen out the core targets. Thereafter, molecular docking and molecular dynamics simulation were conducted to validate the interactions between key active components and core targets. The component-target network diagram included 1044 interaction relationships between 32 components and 439 targets, among which quercetin, apigenin, myricetin, and hinokinin were identified as key components. The disease-target network diagram summarized 410 targets associated with AGA. Through PPI network analysis, key targets such as ESR1, BCL2, INS, AR, and STAT3 were screened out. The results of GO enrichment analysis and KEGG pathway analysis revealed that PC may exert its effects by regulating the EGFR receptor molecule and pathways including the HIF-1 signaling pathway. Molecular docking results showed that the binding energies of all complexes were less than -6.4 kcal/mol, indicating favorable binding effects. Molecular dynamics simulation results showed that the root-mean-square deviation (RMSD), root-mean-square fluctuation (RMSF), radius of gyration (Rg), solvent-accessible surface area (SASA), two-dimensional free energy landscape (FEL-2D), and FEL-3D of the simulation system all remained in an equilibrium state with small fluctuation amplitudes. This result indicated that the molecular system had a stable overall conformation, restricted local residue movement, a compact spatial structure, and stable internal chemical bonds—collectively confirming that the quercetin-STAT3, apigenin-AR, myricetin-STAT3, and hinokinin-AR complexes exhibited extremely strong binding stability. Collectively, Overall, this study systematically investigated the mechanism of action and potential value of PC leaves in intervening in AGA, providing a solid theoretical basis for the intervention of AGA with PC. Biological sciences/Computational biology and bioinformatics Biological sciences/Drug discovery Platycladi Cacumen Androgenetic Alopecia network pharmacology molecular docking molecular dynamics simulation Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Published Journal Publication published 02 Feb, 2026 Read the published version in Scientific Reports → Version 1 posted Editorial decision: Revision requested 22 Dec, 2025 Reviews received at journal 21 Dec, 2025 Reviews received at journal 18 Dec, 2025 Reviewers agreed at journal 13 Dec, 2025 Reviews received at journal 13 Dec, 2025 Reviewers agreed at journal 12 Dec, 2025 Reviewers agreed at journal 12 Dec, 2025 Reviewers invited by journal 12 Dec, 2025 Editor assigned by journal 12 Dec, 2025 Editor invited by journal 10 Dec, 2025 Submission checks completed at journal 04 Dec, 2025 First submitted to journal 04 Dec, 2025 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. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. 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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-8186049","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":559823838,"identity":"08319d80-6c81-415a-a706-41f4fa871979","order_by":0,"name":"jianing liu","email":"","orcid":"","institution":"Smart Molecular Design Limited","correspondingAuthor":false,"prefix":"","firstName":"jianing","middleName":"","lastName":"liu","suffix":""},{"id":559823840,"identity":"415db1e4-b3f3-4131-a9a6-d2789615e864","order_by":1,"name":"Hexiang Mei","email":"","orcid":"","institution":"The Institute of Biocelline Precision 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Platycladi Cacumen in Intervening Androgenetic Alopecia Based on Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":false,"highlight":"","institution":"","isAcceptedByJournal":true,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"scientific-reports","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"scirep","sideBox":"Learn more about [Scientific Reports](http://www.nature.com/srep/)","snPcode":"","submissionUrl":"","title":"Scientific Reports","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"stoa","reportingPortfolio":"Scientific Reports","inReviewEnabled":true,"inReviewRevisionsEnabled":true},"keywords":"Platycladi Cacumen, Androgenetic Alopecia, network pharmacology, molecular docking, molecular dynamics simulation","lastPublishedDoi":"10.21203/rs.3.rs-8186049/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-8186049/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"As a traditional hair-growth-promoting herb, Platycladi Cacumen(PC) has a long history of folk application in the field of hair loss improvement. Preliminary modern pharmacological studies have suggested that its active components may exert potential effects by regulating hair follicle-related signaling pathways; however, for androgenetic alopecia (AGA), the exact targets and specific regulatory mechanisms of PC remain unelucidated, which provides a direction for research on natural drug-based intervention in AGA. In this study, network pharmacology was employed to predict the active components and core targets of PC. Targets associated with AGA were collected, and the intersection targets between PC and AGA were identified. Subsequently, protein-protein interaction (PPI) analysis, Gene Ontology (GO) enrichment analysis, and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analysis were performed on the intersection targets to screen out the core targets. Thereafter, molecular docking and molecular dynamics simulation were conducted to validate the interactions between key active components and core targets. The component-target network diagram included 1044 interaction relationships between 32 components and 439 targets, among which quercetin, apigenin, myricetin, and hinokinin were identified as key components. The disease-target network diagram summarized 410 targets associated with AGA. Through PPI network analysis, key targets such as ESR1, BCL2, INS, AR, and STAT3 were screened out. The results of GO enrichment analysis and KEGG pathway analysis revealed that PC may exert its effects by regulating the EGFR receptor molecule and pathways including the HIF-1 signaling pathway. Molecular docking results showed that the binding energies of all complexes were less than -6.4 kcal/mol, indicating favorable binding effects. Molecular dynamics simulation results showed that the root-mean-square deviation (RMSD), root-mean-square fluctuation (RMSF), radius of gyration (Rg), solvent-accessible surface area (SASA), two-dimensional free energy landscape (FEL-2D), and FEL-3D of the simulation system all remained in an equilibrium state with small fluctuation amplitudes. This result indicated that the molecular system had a stable overall conformation, restricted local residue movement, a compact spatial structure, and stable internal chemical bonds—collectively confirming that the quercetin-STAT3, apigenin-AR, myricetin-STAT3, and hinokinin-AR complexes exhibited extremely strong binding stability. Collectively, Overall, this study systematically investigated the mechanism of action and potential value of PC leaves in intervening in AGA, providing a solid theoretical basis for the intervention of AGA with PC.","manuscriptTitle":"Exploring the Mechanism of Platycladi Cacumen in Intervening Androgenetic Alopecia Based on Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-12-17 18:02:45","doi":"10.21203/rs.3.rs-8186049/v1","editorialEvents":[{"type":"communityComments","content":0},{"type":"decision","content":"Revision requested","date":"2025-12-22T06:40:27+00:00","index":"","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2025-12-22T01:15:41+00:00","index":"hide","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2025-12-18T14:02:34+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"96661051694828078445533263153689787605","date":"2025-12-13T13:45:02+00:00","index":"hide","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2025-12-13T11:23:17+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"57919046160540772231992167599316663838","date":"2025-12-13T00:51:05+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"338849506757845303777631232715583284389","date":"2025-12-12T20:04:21+00:00","index":"hide","fulltext":""},{"type":"reviewersInvited","content":"","date":"2025-12-12T12:52:59+00:00","index":"","fulltext":""},{"type":"editorAssigned","content":"","date":"2025-12-12T12:26:49+00:00","index":"","fulltext":""},{"type":"editorInvited","content":"","date":"2025-12-10T12:41:58+00:00","index":"","fulltext":""},{"type":"checksComplete","content":"","date":"2025-12-04T06:13:54+00:00","index":"","fulltext":""},{"type":"submitted","content":"Scientific Reports","date":"2025-12-04T06:11:34+00:00","index":"","fulltext":""}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"scientific-reports","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"scirep","sideBox":"Learn more about [Scientific Reports](http://www.nature.com/srep/)","snPcode":"","submissionUrl":"","title":"Scientific Reports","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"stoa","reportingPortfolio":"Scientific Reports","inReviewEnabled":true,"inReviewRevisionsEnabled":true}}],"origin":"","ownerIdentity":"e5964173-45f5-4ef0-a14a-5a0ce7ceda06","owner":[],"postedDate":"December 17th, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"published-in-journal","subjectAreas":[{"id":59602680,"name":"Biological sciences/Computational biology and bioinformatics"},{"id":59602681,"name":"Biological sciences/Drug discovery"}],"tags":[],"updatedAt":"2026-02-09T16:01:04+00:00","versionOfRecord":{"articleIdentity":"rs-8186049","link":"https://doi.org/10.1038/s41598-026-37638-0","journal":{"identity":"scientific-reports","isVorOnly":false,"title":"Scientific Reports"},"publishedOn":"2026-02-02 15:57:27","publishedOnDateReadable":"February 2nd, 2026"},"versionCreatedAt":"2025-12-17 18:02:45","video":"","vorDoi":"10.1038/s41598-026-37638-0","vorDoiUrl":"https://doi.org/10.1038/s41598-026-37638-0","workflowStages":[]},"version":"v1","identity":"rs-8186049","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-8186049","identity":"rs-8186049","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}