Explore the protein targets of Cinnamomum zeylanicum’s phytoconstituents against pathogenic Staphylococcus aureus: GC-MS profiling, molecular docking, pharmacophore, and pathway reconstruction

Explore the protein targets of Cinnamomum zeylanicum’s phytoconstituents against pathogenic Staphylococcus aureus: GC-MS profiling, molecular docking, pharmacophore, and pathway reconstruction | 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 Explore the protein targets of Cinnamomum zeylanicum’s phytoconstituents against pathogenic Staphylococcus aureus: GC-MS profiling, molecular docking, pharmacophore, and pathway reconstruction Sarit Prabha, Sudeesh Warkare, Akash Ranga, Khushhali M. Pandey This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-5279866/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract Staphylococcus aureus is a leading cause of severe infections, including sepsis, due to its diverse virulence factors. Alternative treatments are essential because of the side effects and resistance linked to conventional therapies. Medicinal plants like Cinnamomum zeylanicum , rich in secondary metabolites, are potential alternatives. This study explores the antimicrobial potential and target protein interaction pathway of C. zeylanicum bark against pathogenic S. aureus . Methanolic extraction of the C. zeylanicum bark was followed by qualitative and quantitative screening and GC-MS analysis to detect phytoconstituents. The minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) were evaluated against pathogenic S. aureus ; additionally, virulence was assessed by PCR of plc, icaA, and nuc genes. In silico analysis included molecular docking, pharmacophore, and ADMET analysis of the identified compounds against seven S. aureus target proteins. PCA of docking was conducted and generated a tetrapartite network and target protein interaction pathway using a string and KEGG database. The methanolic crude extract, containing 19 phytoconstituents, showed a significant MIC and MBC value as 5mg/mL. In silico analysis revealed that phytoconstituents alfa-copaene, alpha-muurolene, and tau-cadinol are potential inhibitors, displaying favourable binding interactions with proteins D-alanine-D-alanine ligase, dihydrofolate reductase, peptide deformylase, and penicillin-binding protein 2. Protein network and pathway analysis suggest that inhibiting the target proteins can disrupt processes like cell wall formation, DNA replication, and protein synthesis. C. zeylanicum contains phenol and flavonoid-derived phytoconstituents with the potential to inhibit pathogenic S. aureus . Further studies are needed to fully evaluate its therapeutic potential for infection treatment. C. zeylanicum S. aureus GC-MS Molecular docking Pathway reconstruction Full Text Additional Declarations No competing interests reported. Supplementary Files SupplementaryTable1.docx Cite Share Download PDF Status: Posted Version 1 posted 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-5279866","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":367491638,"identity":"18163af0-ebaf-423e-b374-80c690a0de03","order_by":0,"name":"Sarit Prabha","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA/0lEQVRIiWNgGAWjYJCCAyDCQIKB+cGHCiCLmbmBsJYDEC1shjPOgLQwEtbCANXCIM3bBuIS0CLffvbh4Y877smbSzc/MOCdVxvN3w7U8qNiG04tBmfSDQ4cPFNsuHPOMYMHktuO5844zNjA2HPmNm4tDGkMBw62JTBuuJFgYGC47VhuA1ALM2Mbbi3y/c/AWuw33Ej/IJE451jufEJaGG5AbEnccCPHQOJgQ03uBkJaDG4AbTl7JiF554ycMsOGYwdyNwK1HMTnF/n+NOYPlTsSbLdLpG9+/KemLnfe+cMHH/yowOMwEECKiMNg8gB+9aha6ggqHgWjYBSMgpEHANXoaAB9COKaAAAAAElFTkSuQmCC","orcid":"","institution":"Maulana Azad National Institute of Technology","correspondingAuthor":true,"prefix":"","firstName":"Sarit","middleName":"","lastName":"Prabha","suffix":""},{"id":367491639,"identity":"c1661ef4-5042-4a02-8156-930287368731","order_by":1,"name":"Sudeesh Warkare","email":"","orcid":"","institution":"Maulana Azad National Institute of Technology","correspondingAuthor":false,"prefix":"","firstName":"Sudeesh","middleName":"","lastName":"Warkare","suffix":""},{"id":367491640,"identity":"98a4b74c-2efb-4cb8-bbb1-9773476e6126","order_by":2,"name":"Akash Ranga","email":"","orcid":"","institution":"Maulana Azad National Institute of Technology","correspondingAuthor":false,"prefix":"","firstName":"Akash","middleName":"","lastName":"Ranga","suffix":""},{"id":367491641,"identity":"beeb7449-b44b-47d9-a1fe-12fbb5fbfc13","order_by":3,"name":"Khushhali M. 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Alternative treatments are essential because of the side effects and resistance linked to conventional therapies. Medicinal plants like \u003cem\u003eCinnamomum zeylanicum\u003c/em\u003e, rich in secondary metabolites, are potential alternatives. This study explores the antimicrobial potential and target protein interaction pathway of \u003cem\u003eC. zeylanicum\u003c/em\u003e bark against pathogenic \u003cem\u003eS. aureus\u003c/em\u003e. Methanolic extraction of the C. \u003cem\u003ezeylanicum\u003c/em\u003e bark was followed by qualitative and quantitative screening and GC-MS analysis to detect phytoconstituents. The minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) were evaluated against pathogenic \u003cem\u003eS. aureus\u003c/em\u003e; additionally, virulence was assessed by PCR of plc, icaA, and nuc genes. In silico analysis included molecular docking, pharmacophore, and ADMET analysis of the identified compounds against seven \u003cem\u003eS. aureus\u003c/em\u003e target proteins. PCA of docking was conducted and generated a tetrapartite network and target protein interaction pathway using a string and KEGG database. The methanolic crude extract, containing 19 phytoconstituents, showed a significant MIC and MBC value as 5mg/mL. In silico analysis revealed that phytoconstituents alfa-copaene, alpha-muurolene, and tau-cadinol are potential inhibitors, displaying favourable binding interactions with proteins D-alanine-D-alanine ligase, dihydrofolate reductase, peptide deformylase, and penicillin-binding protein 2. Protein network and pathway analysis suggest that inhibiting the target proteins can disrupt processes like cell wall formation, DNA replication, and protein synthesis. \u003cem\u003eC. zeylanicum\u003c/em\u003e contains phenol and flavonoid-derived phytoconstituents with the potential to inhibit pathogenic \u003cem\u003eS. aureus\u003c/em\u003e. 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