Silicon-Doped Nanotube (Si-CNT) as Drug Delivery Nanocarrier for Osteoporosis Drug: Quantum Chemical Study

Silicon-Doped Nanotube (Si-CNT) as Drug Delivery Nanocarrier for Osteoporosis Drug: Quantum Chemical Study | 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 Silicon-Doped Nanotube (Si-CNT) as Drug Delivery Nanocarrier for Osteoporosis Drug: Quantum Chemical Study Zaid Al-Sawaff, Fatma Kandemirli, Serap Senturk Dalgic This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-965575/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 The aim of this study is to investigate the potential and capability of Si-CNT to detect and adsorb BMSF-BENZ ((4-bromo-7-methoxy-1-(2-methoxyethyl)-5-{[3-(methylsulfonyl)phenyl]methyl}-2-[4-(propane-2-))yl) phenyl]-1H-1,3-benzothiazole) molecular. For this purpose, we considered different configurations for adsorbing BMSF-BENZ drug on the surface of the Si-CNT nanocluster. All considered configurations are optimized using DFT theory at the 6-31G** basis set and B3LYP level of theory, and then from optimized structures, for each nanoparticle, we selected four stable models for the adsorption of BMSF-BENZ from (Br, N 8 , N 9 , N 58 , O 35 , O 41 and S) active sites on the surface the selected nanoparticle. and Quantum theory of atoms in Molecular Analysis (QTAIM), and Molecular Orbital Analysis (MO) was also established. The calculated results indicate that the distance between nanocluster and drug from the N 8 site is lower than from all other locations sites for all investigated nanoparticles, and adsorption of BMSF-BENZ from the N 8 site is more favorable especially for the Si-CNT nanotube. The adsorption energy, hardness, softness, and fermi energy results reveal that the interaction of BMSF-BENZ with Si-CNT, is an encouraging adsorbent for this drug as Eads of BMSF-BENZ/Si-CNT complexes are (-5.15, -24.21, -8.22, -17.03, -13.16, -2.22, -12.70) kcal/mol in the gas phase. As well, the appropriate and spontaneous interaction between the BMSF-BENZ drug and Si-CNT nanoparticle was confirmed by investigating the quantum chemical molecular descriptors and solvation Gibbs free energies of all atoms. Si-CNT can be used as an amperometric sensor to detect the BMSF-BENZ drug molecule. Thus, we propose that the Si-CNT can be a promising candidate as a drug delivery vehicle for BMSF-BENZ drug molecules. Biomedical Engineering Drug Delivery BMSF-BENZ Drug adsorption Si-CNT nanotube Drug delivery system Density functional theory Thermodynamic properties Full Text 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. We do this by developing innovative software and high quality services for the global research community. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. 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-965575","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":56334361,"identity":"5c0e566f-a96d-4bbb-ad2a-d45c0f98687d","order_by":0,"name":"Zaid Al-Sawaff","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA/UlEQVRIiWNgGAWjYFACxgYJhgIw48GHDxAhAzDCrwWsgNlw5gwIi5AWBga4ltk8cC14gHz74cYbPwzq5A2OH2Zstt3xJ7GBvXkb0KnWuJ3Vk9hs2WNw2HDDmWTG5twzBokNPMfKgPam49TCzJDYJsFjcIBx24H8449z24BaJHLMgFoO49TCxv+wTfKPQZ39tvOPGZstQVrk3+DXwiOR2CbNY8CcuO0G0GGMYFt48GuRkHjYbC1jcDh5/43HjI29bcbGbTxpxRYJePwi35/+8Oabijrbmf3JjA0/2+Rk+9kPb7zx4Q/uEMPiOxCRAAwXkgEZWkbBKBgFo2C4AgDveVGS+k3lrAAAAABJRU5ErkJggg==","orcid":"https://orcid.org/0000-0001-8789-4905","institution":"NTU: Northern Technical University","correspondingAuthor":true,"submittingAuthor":false,"prefix":"","firstName":"Zaid","middleName":"","lastName":"Al-Sawaff","suffix":""},{"id":56334362,"identity":"b9a8fbde-ad37-4b25-9801-e81a4bc4a4e5","order_by":1,"name":"Fatma Kandemirli","email":"","orcid":"","institution":"Kastamonu University: Kastamonu Universitesi","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"Fatma","middleName":"","lastName":"Kandemirli","suffix":""},{"id":56334363,"identity":"1c220cf1-e2c6-41dd-80f9-5f911bd2bed0","order_by":2,"name":"Serap Senturk Dalgic","email":"","orcid":"","institution":"Trakya University: Trakya Universitesi","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"Serap","middleName":"Senturk","lastName":"Dalgic","suffix":""}],"badges":[],"createdAt":"2021-10-12 15:06:58","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-965575/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-965575/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":14465671,"identity":"398bd900-d615-4152-800e-34a2e8cdb6d0","added_by":"auto","created_at":"2021-10-12 19:50:53","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":929973,"visible":true,"origin":"","legend":"","description":"","filename":"SiDopedFinal.pdf","url":"https://assets-eu.researchsquare.com/files/rs-965575/v1_covered.pdf"}],"financialInterests":"","formattedTitle":"Silicon-Doped Nanotube (Si-CNT) as Drug Delivery Nanocarrier for Osteoporosis Drug: Quantum Chemical Study","fulltext":[{"header":"Full Text","content":"This preprint is available for \u003ca href='/article/rs-965575/latest.pdf' target='_blank'\u003edownload as a PDF\u003c/a\u003e."}],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":true,"hideJournal":true,"highlight":"","institution":"","isAcceptedByJournal":false,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":false,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true},"keywords":"BMSF-BENZ, Drug adsorption, Si-CNT nanotube, Drug delivery system, Density functional theory, Thermodynamic properties","lastPublishedDoi":"10.21203/rs.3.rs-965575/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-965575/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eThe aim of this study is to investigate the potential and capability of Si-CNT to detect and adsorb BMSF-BENZ ((4-bromo-7-methoxy-1-(2-methoxyethyl)-5-{[3-(methylsulfonyl)phenyl]methyl}-2-[4-(propane-2-))yl) phenyl]-1H-1,3-benzothiazole) molecular. For this purpose, we considered different configurations for adsorbing BMSF-BENZ drug on the surface of the Si-CNT nanocluster. All considered configurations are optimized using DFT theory at the 6-31G** basis set and B3LYP level of theory, and then from optimized structures, for each nanoparticle, we selected four stable models for the adsorption of BMSF-BENZ from (Br, N\u003csub\u003e8\u003c/sub\u003e, N\u003csub\u003e9\u003c/sub\u003e, N\u003csub\u003e58\u003c/sub\u003e, O\u003csub\u003e35\u003c/sub\u003e, O\u003csub\u003e41\u003c/sub\u003e and S) active sites on the surface the selected nanoparticle. and Quantum theory of atoms in Molecular Analysis (QTAIM), and Molecular Orbital Analysis (MO) was also established.\u003c/p\u003e \u003cp\u003eThe calculated results indicate that the distance between nanocluster and drug from the N\u003csub\u003e8\u003c/sub\u003e site is lower than from all other locations sites for all investigated nanoparticles, and adsorption of BMSF-BENZ from the N\u003csub\u003e8\u003c/sub\u003e site is more favorable especially for the Si-CNT nanotube.\u003c/p\u003e \u003cp\u003eThe adsorption energy, hardness, softness, and fermi energy results reveal that the interaction of BMSF-BENZ with Si-CNT, is an encouraging adsorbent for this drug as Eads of BMSF-BENZ/Si-CNT complexes are (-5.15, -24.21, -8.22, -17.03, -13.16, -2.22, -12.70) kcal/mol in the gas phase.\u003c/p\u003e \u003cp\u003eAs well, the appropriate and spontaneous interaction between the BMSF-BENZ drug and Si-CNT nanoparticle was confirmed by investigating the quantum chemical molecular descriptors and solvation Gibbs free energies of all atoms.\u003c/p\u003e \u003cp\u003eSi-CNT can be used as an amperometric sensor to detect the BMSF-BENZ drug molecule. Thus, we propose that the Si-CNT can be a promising candidate as a drug delivery vehicle for BMSF-BENZ drug molecules.\u003c/p\u003e","manuscriptTitle":"Silicon-Doped Nanotube (Si-CNT) as Drug Delivery Nanocarrier for Osteoporosis Drug: Quantum Chemical Study","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2021-10-12 19:50:45","doi":"10.21203/rs.3.rs-965575/v1","editorialEvents":[{"type":"communityComments","content":0}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true}}],"origin":"","ownerIdentity":"c52091e1-1ccc-4cec-9102-ee2e2779da33","owner":[],"postedDate":"October 12th, 2021","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[{"id":7814203,"name":"Biomedical Engineering"},{"id":7814204,"name":"Drug Delivery"}],"tags":[],"updatedAt":"2021-10-12T19:50:46+00:00","versionOfRecord":[],"versionCreatedAt":"2021-10-12 19:50:45","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-965575","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-965575","identity":"rs-965575","version":["v1"]},"buildId":"FbvkV6FR0MCFSLy54lSbu","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}