Density Functional Theory Study of Interaction between Oxazepam and Alginic Acid as a Nanocarrier

Density Functional Theory Study of Interaction between Oxazepam and Alginic Acid as a Nanocarrier | 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 Density Functional Theory Study of Interaction between Oxazepam and Alginic Acid as a Nanocarrier Masoumeh Shahi, Fatemeh Azarakhshi, Mahya Sahraei, Negar Khorshidi This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-4269669/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 Alginic acid is a hydrophilic linear polysaccharide that is of interest due to its unique physicochemical and biological properties. In this study, the interaction between Oxazepam and Alginic acid as a drug nanocarrier has been studied using Density Functional Theory (DFT) at the M06-2X/6–31 + G* level of theory. Here, the DFT results showed that the non-covalent interaction between Oxazepam and Alginic acid affects the electronic properties, chemical shift tensors, electronic potential of the molecule and atomic charges. Natural Bond Orbital (NBO) analysis showed that Oxazepam molecule as electron donor and Alginic acid play the role of electron acceptor in Oxazepam/Alginic acid complex. The electronic spectrum of the Oxazepam/Alginic acid complex was calculated to investigate the effect of Oxazepam drug absorption on Alginic acid on the maximum wavelength. Quantum Theory of Atoms in Molecules (QTAIM) analysis showed that the main driving force in complex formation is the non-covalent interaction between Alginic acid and Oxazepam. This result led to the possibility of using Alginic acid to deliver Oxazepam to diseased cells. Oxazepam DFT NBO analysis Alginic acid QTAIM Full Text Additional Declarations No competing interests reported. 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-4269669","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":293100943,"identity":"e4d2b844-b88f-4416-b8fd-a1ad12059a99","order_by":0,"name":"Masoumeh Shahi","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA8klEQVRIiWNgGAWjYLCCBCA2YGA+cOADhE0E+ADWwpZ4cAaxWhhngLXwGB/mIUaLbvvxh495KrbJmQN1HbZts8vjZ29g/PAxB7cWszM5xsY8Z24bWzYwJBzObUsuluw5wCw5cxseLQdy2KR5224nbjjAcACohTlxw40ENmZefFrOP38G0lK/4QBjw2HLtnoitNxIMJOc2XY7weAAM8NhxrbDxGh5Y2zw4cxtww0H2BgO9pw7njiz52Azfr+cT3/4IKHitrzBAf7PH36UVSf2szcf/PARjxYEkH8AjCE2EIuxgRj1MPCHFMWjYBSMglEwUgAA2JRcSeal8WUAAAAASUVORK5CYII=","orcid":"","institution":"Department of Organic Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran","correspondingAuthor":true,"prefix":"","firstName":"Masoumeh","middleName":"","lastName":"Shahi","suffix":""},{"id":293100944,"identity":"ca0e7e4b-89bf-40ea-b647-f38b891f2768","order_by":1,"name":"Fatemeh Azarakhshi","email":"","orcid":"","institution":"Department of Chemistry, Varamin-Pishva Branch, Islamic Azad University, Varamin","correspondingAuthor":false,"prefix":"","firstName":"Fatemeh","middleName":"","lastName":"Azarakhshi","suffix":""},{"id":293100945,"identity":"1675af1a-f077-40eb-a463-1fef508363d1","order_by":2,"name":"Mahya Sahraei","email":"","orcid":"","institution":"Department of Organic Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran","correspondingAuthor":false,"prefix":"","firstName":"Mahya","middleName":"","lastName":"Sahraei","suffix":""},{"id":293100946,"identity":"403e4d9f-0720-4a82-93f8-3c2f45339ce5","order_by":3,"name":"Negar Khorshidi","email":"","orcid":"","institution":"Department of Organic Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran","correspondingAuthor":false,"prefix":"","firstName":"Negar","middleName":"","lastName":"Khorshidi","suffix":""}],"badges":[],"createdAt":"2024-04-15 12:18:23","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-4269669/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-4269669/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":59971453,"identity":"a42907b3-86bd-40e3-a4ea-533869baf3a0","added_by":"auto","created_at":"2024-07-10 03:31:21","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":911390,"visible":true,"origin":"","legend":"","description":"","filename":"manuscriptsedit.pdf","url":"https://assets-eu.researchsquare.com/files/rs-4269669/v1_covered_82ed6bfe-ce77-4df1-b89e-379423b22b84.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"Density Functional Theory Study of Interaction between Oxazepam and Alginic Acid as a Nanocarrier","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":true,"highlight":"","institution":"","isAcceptedByJournal":false,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"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":"Oxazepam, DFT, NBO analysis, Alginic acid, QTAIM","lastPublishedDoi":"10.21203/rs.3.rs-4269669/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-4269669/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eAlginic acid is a hydrophilic linear polysaccharide that is of interest due to its unique physicochemical and biological properties. In this study, the interaction between Oxazepam and Alginic acid as a drug nanocarrier has been studied using Density Functional Theory (DFT) at the M06-2X/6\u0026ndash;31\u0026thinsp;+\u0026thinsp;G* level of theory. Here, the DFT results showed that the non-covalent interaction between Oxazepam and Alginic acid affects the electronic properties, chemical shift tensors, electronic potential of the molecule and atomic charges. Natural Bond Orbital (NBO) analysis showed that Oxazepam molecule as electron donor and Alginic acid play the role of electron acceptor in Oxazepam/Alginic acid complex. The electronic spectrum of the Oxazepam/Alginic acid complex was calculated to investigate the effect of Oxazepam drug absorption on Alginic acid on the maximum wavelength. Quantum Theory of Atoms in Molecules (QTAIM) analysis showed that the main driving force in complex formation is the non-covalent interaction between Alginic acid and Oxazepam. 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