A DFT Approach to the adsorption of the Levodopa anti- neurodegenerative drug on pristine and Al-doped boron nitride nanotubes as a drug delivery vehicle

A DFT Approach to the adsorption of the Levodopa anti- neurodegenerative drug on pristine and Al-doped boron nitride nanotubes as a drug delivery vehicle | 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 A DFT Approach to the adsorption of the Levodopa anti- neurodegenerative drug on pristine and Al-doped boron nitride nanotubes as a drug delivery vehicle Melina Shadi, Shahla Hamedani This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-1812972/v1 This work is licensed under a CC BY 4.0 License Status: Under Review Version 1 posted 7 You are reading this latest preprint version Abstract The adsorption behavior of the anti-neurodegenerative drug levodopa (LD) on pristine and aluminum-doped (Al-doped) boron nitride nanotubes (BNNTs) has been investigated in the current study using the DFT approach at the B3LYP/6-31G** level of theory. The aim was to improve and expand boron nitride nanotubes drug carriers used in biomedical systems, i.e. drug delivery systems. The binding qualities of pure and doped BNNT complexes as adsorbents with LD were explored using Natural Bond Orbitals (NBO) analysis, Density of State (DOS), electrical and structural characteristics, and Atoms in Molecules (AIM) properties. Due to doping heteroatoms in the adsorbent's molecular structure, the obtained data reveal a gradual shift in LD adsorption, with a significant rise in negative adsorption energy values. The electronic perturbation caused by doped atoms, particularly Al, improves boron nitride nanotube sensitivity to adsorbed levodopa, and the electronic properties of the nanotubes are altered following levodopa adsorption in the complex. As the frontier molecular orbital distributions were transferred from LD to BNNT in the complex of LD-BNNT, it was also shown that LD drugs could be loaded on pristine and Al-doped BNNTs while remaining safe from interactions with other substances. Furthermore, AIM-based investigations revealed that O–Al interaction in LD adsorbed on Al-doped boron nitride nanotube and O–N interaction in the LD-BNNT complex are partially covalent. Finally, the findings showed that pristine and Al-doped BNNTs could be used in drug delivery processes by controlling the loaded LD contribution to future interactions. Boron Nitride Nanotubes Density Functional Theory Levodopa Drug Delivery Doping Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Under Review Version 1 posted Editorial decision: Major revision 09 Aug, 2022 Reviews received at journal 04 Aug, 2022 Reviewers agreed at journal 30 Jul, 2022 Reviewers invited by journal 24 Jul, 2022 Editor assigned by journal 04 Jul, 2022 Submission checks completed at journal 03 Jul, 2022 First submitted to journal 30 Jun, 2022 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-1812972","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":118250055,"identity":"dfc59aab-cceb-47f5-bfd3-ea87b3c084c4","order_by":0,"name":"Melina Shadi","email":"","orcid":"","institution":"Islamic Azad University","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"Melina","middleName":"","lastName":"Shadi","suffix":""},{"id":118250056,"identity":"3b06df0b-5973-41d8-8d50-5780260457bf","order_by":1,"name":"Shahla Hamedani","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAABEklEQVRIie2RMUvDQBTHX5dz6dU1JSTxCwgXDjJJPssdgWZJnTNeCGQT15OCfoW43HyloEuk6w0dsrlUyKiD1Lab0Fi7Cd5veTz4/3jv8QAslr+IA2hXBgIGRcsI8gGGv1dK0uUjeooCaCwbn4tjSjATqP3IrrzbWSlcXEVp/fwybzuI/UtxWCErfRbeqAmVq7mguJpM6+Y6CSUkNNI9isOQg9WCC8NFgqunaa2zyB2C5qpHCSRD40+14Q9bZYGrTUqW658VMAy5WGleG14UskGMmCNTyE7xVEIfDS+hy1F4Z9Y0lKT/lv1ibyr27k36+r59ZTBaZmHb5bHfpwCcd9/7i32S9MUPzhWnpC0Wi+U/8AUX8GTqQNMdbgAAAABJRU5ErkJggg==","orcid":"","institution":"Islamic Azad University","correspondingAuthor":true,"submittingAuthor":false,"prefix":"","firstName":"Shahla","middleName":"","lastName":"Hamedani","suffix":""}],"badges":[],"createdAt":"2022-06-30 18:59:05","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-1812972/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-1812972/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":23714322,"identity":"48232062-13e6-4e87-92c7-753b68a58b79","added_by":"auto","created_at":"2022-07-11 15:01:22","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":586711,"visible":true,"origin":"","legend":"","description":"","filename":"LevodopaBNNTStructuralChemistryArticle.pdf","url":"https://assets-eu.researchsquare.com/files/rs-1812972/v1_covered.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"A DFT Approach to the adsorption of the Levodopa anti- neurodegenerative drug on pristine and Al-doped boron nitride nanotubes as a drug delivery vehicle","fulltext":[{"header":"Full Text","content":"This preprint is available for \u003ca href='/article/rs-1812972/latest.pdf' target='_blank'\u003edownload as a PDF\u003c/a\u003e."}],"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":false,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"structural-chemistry","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"stuc","sideBox":"Learn more about [Structural Chemistry](https://www.springer.com/journal/11224)","snPcode":"11224","submissionUrl":"https://submission.nature.com/new-submission/11224/3","title":"Structural Chemistry","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false},"keywords":"Boron Nitride Nanotubes, Density Functional Theory, Levodopa, Drug Delivery, Doping","lastPublishedDoi":"10.21203/rs.3.rs-1812972/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-1812972/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eThe adsorption behavior of the anti-neurodegenerative drug levodopa (LD) on pristine and aluminum-doped (Al-doped) boron nitride nanotubes (BNNTs) has been investigated in the current study using the DFT approach at the B3LYP/6-31G** level of theory. The aim was to improve and expand boron nitride nanotubes drug carriers used in biomedical systems, i.e. drug delivery systems. The binding qualities of pure and doped BNNT complexes as adsorbents with LD were explored using Natural Bond Orbitals (NBO) analysis, Density of State (DOS), electrical and structural characteristics, and Atoms in Molecules (AIM) properties. Due to doping heteroatoms in the adsorbent's molecular structure, the obtained data reveal a gradual shift in LD adsorption, with a significant rise in negative adsorption energy values.\u003c/p\u003e \u003cp\u003eThe electronic perturbation caused by doped atoms, particularly Al, improves boron nitride nanotube sensitivity to adsorbed levodopa, and the electronic properties of the nanotubes are altered following levodopa adsorption in the complex. As the frontier molecular orbital distributions were transferred from LD to BNNT in the complex of LD-BNNT, it was also shown that LD drugs could be loaded on pristine and Al-doped BNNTs while remaining safe from interactions with other substances. Furthermore, AIM-based investigations revealed that O\u0026ndash;Al interaction in LD adsorbed on Al-doped boron nitride nanotube and O\u0026ndash;N interaction in the LD-BNNT complex are partially covalent.\u003c/p\u003e \u003cp\u003eFinally, the findings showed that pristine and Al-doped BNNTs could be used in drug delivery processes by controlling the loaded LD contribution to future interactions.\u003c/p\u003e","manuscriptTitle":"A DFT Approach to the adsorption of the Levodopa anti- neurodegenerative drug on pristine and Al-doped boron nitride nanotubes as a drug delivery vehicle","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2022-07-11 15:01:16","doi":"10.21203/rs.3.rs-1812972/v1","editorialEvents":[{"type":"communityComments","content":0},{"type":"decision","content":"Major revision","date":"2022-08-09T04:05:46+00:00","index":"","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2022-08-04T20:48:05+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"50536e0b-0b3b-475d-9310-6bd20554578c","date":"2022-07-30T14:39:03+00:00","index":"hide","fulltext":""},{"type":"reviewersInvited","content":"","date":"2022-07-24T20:00:05+00:00","index":"","fulltext":""},{"type":"editorAssigned","content":"","date":"2022-07-05T02:08:11+00:00","index":"","fulltext":""},{"type":"checksComplete","content":"","date":"2022-07-04T01:33:46+00:00","index":"","fulltext":""},{"type":"submitted","content":"Structural Chemistry","date":"2022-06-30T18:44:21+00:00","index":"","fulltext":""}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"structural-chemistry","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"stuc","sideBox":"Learn more about [Structural Chemistry](https://www.springer.com/journal/11224)","snPcode":"11224","submissionUrl":"https://submission.nature.com/new-submission/11224/3","title":"Structural Chemistry","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false}}],"origin":"","ownerIdentity":"52b943d5-34e2-49f2-9702-0796c4c91876","owner":[],"postedDate":"July 11th, 2022","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"under-review","subjectAreas":[],"tags":[],"updatedAt":"2022-08-30T02:44:17+00:00","versionOfRecord":[],"versionCreatedAt":"2022-07-11 15:01:16","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-1812972","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-1812972","identity":"rs-1812972","version":["v1"]},"buildId":"WrCJVZZCHTDjtuVLN7oU0","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}