Synthesis of quaternary niacin through reaction with chloroacetone: A new approach to boost biological activity and therapeutic uses, DFT study, and molecular docking

Synthesis of quaternary niacin through reaction with chloroacetone: A new approach to boost biological activity and therapeutic uses, DFT study, and molecular docking | 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 Synthesis of quaternary niacin through reaction with chloroacetone: A new approach to boost biological activity and therapeutic uses, DFT study, and molecular docking Sadegh Saadati, Fariba Heidarizadeh, Elham Rostami This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-8167551/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 Niacin (vitamin B3) is essential for pivotal physiological processes, making its derivatives a key focus of pharmaceutical research. This study reports a novel synthesis of quaternary niacin via reaction with chloroacetone, a route that could enhance biological activity and therapeutic potential through quaternization. The compound's structure was confirmed using FT-IR, ¹H and ¹³C NMR spectroscopy, and elemental analysis (CHNSO). The successful characterization validates the efficacy of this synthetic approach and enables further biological evaluation. Quantum chemical calculations at the DFT/B3LYP/6-311G(d,p) level were employed to determine electronic properties and structural descriptors, yielding HOMO and LUMO energies of − 0.20737 eV and − 0.11340 eV, respectively. An in silico drug-likeness check with the SwissADME web tool validated adherence to Lipinski’s, Veber’s, and Egan’s rules, suggesting potential for oral bioavailability. Molecular docking studies further revealed strong binding affinities and specific interactions with apolipoprotein B (apoB) and collagen, implying a plausible mechanism for its pharmacological activity. The integrated findings underscore the potential of quaternary niacin as a promising candidate for further drug development. Biological sciences/Biochemistry Biological sciences/Chemical biology Physical sciences/Chemistry Biological sciences/Computational biology and bioinformatics Biological sciences/Drug discovery Apolipoprotein B(apoB) Collagen DFT Calculations Molecular docking Niacin quaternization SwissADME 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-8167551","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":563705933,"identity":"31bdcbcd-dd90-4dc7-8b3b-d789802cf641","order_by":0,"name":"Sadegh Saadati","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA6ElEQVRIiWNgGAWjYNACNiBibz/4AMjk4SNWiwQbz5lkA5AWNqK1MEgkmElAbcQP5BvYH374UWZXxyeRkFb5NcdOho2B+eGjG3i0GBzgMZbsOZcMdNjDY7dltyUDHcZmbJyDTwsDD4MEbxuzBBt7QtptyW3MQC08bNL4tAAd9vjn37Z6CTaGBLNiyW31hLUwHGAwk+ZtOyzBxpFgxvhx22HCWgwO85hZy5w7LtkGDGRpxm3HediYCfhFvr398c03ZdX8QMbBjz+3Vdvzszc/fIzXYczIbB50EYKA8QcpqkfBKBgFo2DEAADFOD6WGIGefwAAAABJRU5ErkJggg==","orcid":"","institution":"Shahid Chamran University of Ahvaz","correspondingAuthor":true,"prefix":"","firstName":"Sadegh","middleName":"","lastName":"Saadati","suffix":""},{"id":563705934,"identity":"5355e681-e1cd-4c32-8af0-9a096bfdf0b3","order_by":1,"name":"Fariba Heidarizadeh","email":"","orcid":"","institution":"Shahid Chamran University of Ahvaz","correspondingAuthor":false,"prefix":"","firstName":"Fariba","middleName":"","lastName":"Heidarizadeh","suffix":""},{"id":563705936,"identity":"72d864db-5286-403d-b96d-6761fa19d88c","order_by":2,"name":"Elham Rostami","email":"","orcid":"","institution":"Shahid Chamran University of Ahvaz","correspondingAuthor":false,"prefix":"","firstName":"Elham","middleName":"","lastName":"Rostami","suffix":""}],"badges":[],"createdAt":"2025-11-20 19:53:08","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-8167551/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-8167551/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":98732712,"identity":"d8082662-df2d-4f25-86e5-c4859d40fd3e","added_by":"auto","created_at":"2025-12-22 05:49:41","extension":"docx","order_by":0,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":1044342,"visible":true,"origin":"","legend":"","description":"","filename":"manuscript.docx","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/83c50cad8cd8a7f8e86a51ea.docx"},{"id":98732709,"identity":"103f5f28-a898-432a-b2a9-82a79565658c","added_by":"auto","created_at":"2025-12-22 05:49:41","extension":"json","order_by":1,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":5551,"visible":true,"origin":"","legend":"","description":"","filename":"1d47673ac86042b48a517b977950f060.json","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/985605d3506e44915b0f4672.json"},{"id":98777824,"identity":"09e1e68f-abac-4554-9be3-51cfc0dfd729","added_by":"auto","created_at":"2025-12-22 12:28:32","extension":"xml","order_by":2,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":212433,"visible":true,"origin":"","legend":"","description":"","filename":"1d47673ac86042b48a517b977950f0601enriched.xml","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/f12e1979536447cf03d0bfb1.xml"},{"id":98776583,"identity":"b446cd5b-fa26-4e0a-a3be-946c47fe0c7c","added_by":"auto","created_at":"2025-12-22 12:23:09","extension":"eps","order_by":4,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":599,"visible":true,"origin":"","legend":"","description":"","filename":"drawingimage2.eps","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/c8fbe6643a988c18f65f0b12.eps"},{"id":98776863,"identity":"7d061251-ba3e-4181-96f4-44ea2019ea82","added_by":"auto","created_at":"2025-12-22 12:23:47","extension":"png","order_by":6,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":173731,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage1.png","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/9773091f7076ebcb159032ba.png"},{"id":98776593,"identity":"0e6214d5-d330-44d0-b4f0-bdb9cd6f008c","added_by":"auto","created_at":"2025-12-22 12:23:10","extension":"jpeg","order_by":7,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":385137,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage10.jpeg","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/89152d4899737bf3bc278c22.jpeg"},{"id":98732715,"identity":"b4ce1307-a520-44fd-805a-07f94ab67cc1","added_by":"auto","created_at":"2025-12-22 05:49:41","extension":"jpeg","order_by":8,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":428019,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage11.jpeg","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/8edd5fc2838cd6e7587e2a03.jpeg"},{"id":98776580,"identity":"a592116a-ad5f-4972-8d02-52e56b8a3499","added_by":"auto","created_at":"2025-12-22 12:23:08","extension":"png","order_by":9,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":41724,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage12.png","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/7bef32ddb130553a00761d51.png"},{"id":98776944,"identity":"c9f012e0-f3ee-47b5-a045-e6e3ccb1c762","added_by":"auto","created_at":"2025-12-22 12:24:39","extension":"png","order_by":10,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":69842,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage13.png","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/bcb2b1afe5cc5be814712d28.png"},{"id":98776812,"identity":"009f65d8-b572-46df-91af-4c98f5dc89c1","added_by":"auto","created_at":"2025-12-22 12:23:40","extension":"png","order_by":11,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":59620,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage14.png","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/cbc6a6e752523ec48568ece4.png"},{"id":98732724,"identity":"e1eb14c4-8c5a-4d95-8978-30851af72d62","added_by":"auto","created_at":"2025-12-22 05:49:41","extension":"png","order_by":12,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":27819,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage15.png","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/515356db720eac781fa73aed.png"},{"id":98779232,"identity":"331d039d-2ec9-4e88-8909-3e5f458a1e40","added_by":"auto","created_at":"2025-12-22 12:30:05","extension":"emf","order_by":13,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":43580,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage2.emf","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/9495a79dd9571db028b1eec5.emf"},{"id":98732720,"identity":"916280eb-1e54-41dd-bac7-110775eaa4dd","added_by":"auto","created_at":"2025-12-22 05:49:41","extension":"jpeg","order_by":14,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":56202,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage3.jpeg","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/eaf786cc464d026bc3537087.jpeg"},{"id":98778632,"identity":"c1175eb8-2f89-4cb5-8569-621bec7e2fab","added_by":"auto","created_at":"2025-12-22 12:29:28","extension":"jpeg","order_by":15,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":177004,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage4.jpeg","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/1888f9083eac99f36cdbc9a7.jpeg"},{"id":98732722,"identity":"acd26b55-faf6-4f47-8cf8-71bce5ec6cbb","added_by":"auto","created_at":"2025-12-22 05:49:41","extension":"jpeg","order_by":16,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":1074,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage5.jpeg","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/eda378b9f7ab621d911b8935.jpeg"},{"id":98777690,"identity":"d03deb4b-143c-48b1-9f57-7f791c644db3","added_by":"auto","created_at":"2025-12-22 12:28:21","extension":"png","order_by":17,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":298,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage6.png","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/f7c45041e987d3f5e2c0956f.png"},{"id":98732733,"identity":"fabb0d16-a112-4316-80e9-174d05f6d97a","added_by":"auto","created_at":"2025-12-22 05:49:41","extension":"jpeg","order_by":18,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":37434,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage7.jpeg","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/2b47b58669e4ad6c6d95743b.jpeg"},{"id":98732728,"identity":"4f8e7533-e81b-4ba6-8024-d0b0009b9df8","added_by":"auto","created_at":"2025-12-22 05:49:41","extension":"jpeg","order_by":19,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":37956,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage8.jpeg","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/4336c0c1a33ffd851f7d233c.jpeg"},{"id":98732729,"identity":"b23ff5fa-e2d2-4522-906b-373eeb7e32a4","added_by":"auto","created_at":"2025-12-22 05:49:41","extension":"jpeg","order_by":20,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":29727,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage9.jpeg","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/207be033ccefe46f7a3becd8.jpeg"},{"id":98778393,"identity":"5b53a7a7-ca60-47bb-ae90-82024e69374b","added_by":"auto","created_at":"2025-12-22 12:29:13","extension":"png","order_by":21,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":74287,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage1.png","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/274ec1aa655c851f337b0e83.png"},{"id":98732732,"identity":"5ef02b1b-0798-48c5-8ffe-313df22e5e6a","added_by":"auto","created_at":"2025-12-22 05:49:41","extension":"png","order_by":22,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":82146,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage10.png","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/fcb9dd73e22c2803ffc88e3c.png"},{"id":98732725,"identity":"b942e39f-8e7f-47be-99dc-a7d7c6747a87","added_by":"auto","created_at":"2025-12-22 05:49:41","extension":"png","order_by":23,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":100052,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage11.png","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/5e245a2966aeb0221e9df3df.png"},{"id":98777412,"identity":"cfdfb142-869f-4c88-8e90-03ef9edcbdc1","added_by":"auto","created_at":"2025-12-22 12:26:59","extension":"png","order_by":24,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":16801,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage12.png","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/eb1f918f753dede79dfb35ef.png"},{"id":98732736,"identity":"f852c957-a688-460d-8c04-841376553494","added_by":"auto","created_at":"2025-12-22 05:49:41","extension":"png","order_by":25,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":20018,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage13.png","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/59282b9b1f5c658a001689ca.png"},{"id":98778657,"identity":"b7cb0f1c-c69e-4979-8e99-12af43c18dfd","added_by":"auto","created_at":"2025-12-22 12:29:29","extension":"png","order_by":26,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":15751,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage14.png","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/bf872986726550c34daebd9f.png"},{"id":98732731,"identity":"3d9cdc1b-8a30-4d55-8a6c-a2819b00bbd8","added_by":"auto","created_at":"2025-12-22 05:49:41","extension":"png","order_by":27,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":9040,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage15.png","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/87d2a2a4cafd37a8eb0c5f1e.png"},{"id":98732730,"identity":"be8c33ba-1975-4187-84fc-2f584fda2309","added_by":"auto","created_at":"2025-12-22 05:49:41","extension":"png","order_by":28,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":5399,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage2.png","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/2250498d1204f7a3a21691f9.png"},{"id":98779115,"identity":"bf953f06-a5bd-4c6a-8dcd-61f589a16133","added_by":"auto","created_at":"2025-12-22 12:29:58","extension":"png","order_by":29,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":12562,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage3.png","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/55230dc58b3f939d0f0d1689.png"},{"id":98776945,"identity":"472f3c06-79b8-45b5-be7a-7920e8f71a4e","added_by":"auto","created_at":"2025-12-22 12:24:39","extension":"png","order_by":30,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":35373,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage4.png","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/8676ae2d57cad1e782ebbc19.png"},{"id":98732742,"identity":"aa5d7cba-7544-4980-9213-e999da00a423","added_by":"auto","created_at":"2025-12-22 05:49:41","extension":"png","order_by":31,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":935,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage5.png","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/13293b26839dfcec870ede0e.png"},{"id":98732743,"identity":"d946d1d5-9605-4aa0-be47-36d66b5c1bc9","added_by":"auto","created_at":"2025-12-22 05:49:42","extension":"png","order_by":32,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":803,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage6.png","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/1b488b98e17fc10fd1614f47.png"},{"id":98732744,"identity":"c0045f42-4730-41a3-ab06-dafe2e46467d","added_by":"auto","created_at":"2025-12-22 05:49:42","extension":"png","order_by":33,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":5047,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage7.png","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/7b2d97779bb2aef75756c55f.png"},{"id":98779024,"identity":"3268c8b6-474b-4128-a170-5ffdc818fff5","added_by":"auto","created_at":"2025-12-22 12:29:52","extension":"png","order_by":34,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":4852,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage8.png","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/1332ac3f767c31b9ac61e2ec.png"},{"id":98779130,"identity":"a051b30a-c7a7-4567-8e38-baf209b0d1c6","added_by":"auto","created_at":"2025-12-22 12:29:59","extension":"png","order_by":35,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":4503,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage9.png","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/8e8c1da0c0e9e612cd761cd8.png"},{"id":98732738,"identity":"ce08b35e-502c-48c6-9e4e-015d7bd69b88","added_by":"auto","created_at":"2025-12-22 05:49:41","extension":"xml","order_by":36,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":210631,"visible":true,"origin":"","legend":"","description":"","filename":"1d47673ac86042b48a517b977950f0601structuring.xml","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/ff460645e1ea9165c5e34169.xml"},{"id":98776664,"identity":"4360daa2-c6a6-42ca-b28a-bff5a54ce4b1","added_by":"auto","created_at":"2025-12-22 12:23:16","extension":"html","order_by":37,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":228832,"visible":true,"origin":"","legend":"","description":"","filename":"earlyproof.html","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1/641b91c02c8c372736262104.html"},{"id":104067172,"identity":"39532c60-1e30-46b5-89e2-b65a8e9f7463","added_by":"auto","created_at":"2026-03-06 10:56:57","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":1041989,"visible":true,"origin":"","legend":"","description":"","filename":"manuscript.pdf","url":"https://assets-eu.researchsquare.com/files/rs-8167551/v1_covered_2533ec72-1d78-4a76-aef3-b07941a906f7.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"Synthesis of quaternary niacin through reaction with chloroacetone: A new approach to boost biological activity and therapeutic uses, DFT study, and molecular docking","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":"Apolipoprotein B(apoB), Collagen, DFT Calculations, Molecular docking, Niacin quaternization, SwissADME","lastPublishedDoi":"10.21203/rs.3.rs-8167551/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-8167551/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eNiacin (vitamin B3) is essential for pivotal physiological processes, making its derivatives a key focus of pharmaceutical research. This study reports a novel synthesis of quaternary niacin via reaction with chloroacetone, a route that could enhance biological activity and therapeutic potential through quaternization. The compound's structure was confirmed using FT-IR, \u0026sup1;H and \u0026sup1;\u0026sup3;C NMR spectroscopy, and elemental analysis (CHNSO). The successful characterization validates the efficacy of this synthetic approach and enables further biological evaluation. Quantum chemical calculations at the DFT/B3LYP/6-311G(d,p) level were employed to determine electronic properties and structural descriptors, yielding HOMO and LUMO energies of \u0026minus;\u0026thinsp;0.20737 eV and \u0026minus;\u0026thinsp;0.11340 eV, respectively. An in silico drug-likeness check with the SwissADME web tool validated adherence to Lipinski\u0026rsquo;s, Veber\u0026rsquo;s, and Egan\u0026rsquo;s rules, suggesting potential for oral bioavailability. Molecular docking studies further revealed strong binding affinities and specific interactions with apolipoprotein B (apoB) and collagen, implying a plausible mechanism for its pharmacological activity. The integrated findings underscore the potential of quaternary niacin as a promising candidate for further drug development.\u003c/p\u003e","manuscriptTitle":"Synthesis of quaternary niacin through reaction with chloroacetone: A new approach to boost biological activity and therapeutic uses, DFT study, and molecular docking","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-12-22 05:49:36","doi":"10.21203/rs.3.rs-8167551/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":"8d4c275a-4ab3-4953-aa4d-4015962591d1","owner":[],"postedDate":"December 22nd, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[{"id":60025572,"name":"Biological sciences/Biochemistry"},{"id":60025573,"name":"Biological sciences/Chemical biology"},{"id":60025574,"name":"Physical sciences/Chemistry"},{"id":60025575,"name":"Biological sciences/Computational biology and bioinformatics"},{"id":60025576,"name":"Biological sciences/Drug discovery"}],"tags":[],"updatedAt":"2026-03-06T10:55:18+00:00","versionOfRecord":[],"versionCreatedAt":"2025-12-22 05:49:36","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-8167551","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-8167551","identity":"rs-8167551","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}