In-silico investigation on the discovery of synthesized nucleoside-based antivirals against monkeypox and SARS-CoV-2 Virus

In-silico investigation on the discovery of synthesized nucleoside-based antivirals against monkeypox and SARS-CoV-2 Virus | 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 In-silico investigation on the discovery of synthesized nucleoside-based antivirals against monkeypox and SARS-CoV-2 Virus Thananjeyan Balasubramaniyam, Aparna Ganapathy Vilasam Sreekala, and 2 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-3952727/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 monkeypox virus and the SARS-CoV-2 virus serve as illustrative instances of agents that give rise to outbreaks. In the current study, we sought new broad-spectrum nucleoside-based antivirals that target viral particle attachment and target cell penetration. We used virtual molecular docking tools to assess the binding capability of the synthesized nucleoside-based medicines to the surface viral proteins and cell receptors. The results showed that the nucleoside-based antiviral drugs bounded well with the primary protease of SARS CoV-2 Mpro (PDB ID: 6LU7) and A42R Profilin-like protein of monkeypox virus (PDB ID: 4QWO). The interaction scores were observed to be of -7.82 kcal/mol by 8-amino G for 6LU7 and -7.95 kcal/mol by 8-Bromo A for 4QWO. The ligands tested were found to have high gastrointestinal absorption, with no blood-brain barrier permeability. The binding mode analysis revealed that most of the peptides that showed high interaction score were non-mutagenic but were found to be developmental toxicant. These compounds can be taken into consideration in the future for additional optimization and in-vitro experimental validation for the development of anti-susceptible drugs and vaccines. Full Text Additional Declarations Table 1 is not available with this version Table 2 is available in the Supplementary Files section. Supplementary Files toxicityanalysistable.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. We do this by developing innovative software and high quality services for the global research community. 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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-3952727","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":272596716,"identity":"4da34966-e0c9-419c-9487-f31b60a55912","order_by":0,"name":"Thananjeyan Balasubramaniyam","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAAyklEQVRIiWNgGAWjYDCCGyCCx0YORB14QIKWNGOwlgTitTAcTmwAUURp4bvd/OzBD5m09Plhhx8CbbGT020goEXyzjFzwx4em9yNt9MMgFqSjc0OENBicCPBTIKHJy134+wEkJYDidsIa0n/JvmH53C64ez0D8RqyTGT5uE5nCAvnUOkLZI3csqkZXjSDDdI5xQcSDAgwi98N9K3Sb7tsZGXn52++cOHCjs5glrAgLEH6EKwSgNilIPBDwYG+QaiVY+CUTAKRsFIAwATlEiMTgfeGgAAAABJRU5ErkJggg==","orcid":"","institution":"Gyeongsang National University","correspondingAuthor":true,"prefix":"","firstName":"Thananjeyan","middleName":"","lastName":"Balasubramaniyam","suffix":""},{"id":272596717,"identity":"6117315e-0ab7-46b5-8b8b-8ce0c3de6280","order_by":1,"name":"Aparna Ganapathy Vilasam Sreekala","email":"","orcid":"","institution":"SASTRA Deemed to be University","correspondingAuthor":false,"prefix":"","firstName":"Aparna","middleName":"Ganapathy Vilasam","lastName":"Sreekala","suffix":""},{"id":272596718,"identity":"bf6009c2-a20c-4a0c-9e4e-ad6e6f0ccb11","order_by":2,"name":"Vinod Kumar Nathan","email":"","orcid":"","institution":"SASTRA Deemed to be University","correspondingAuthor":false,"prefix":"","firstName":"Vinod","middleName":"Kumar","lastName":"Nathan","suffix":""},{"id":272596719,"identity":"16c837c2-99d7-42ff-a8cc-4490297ffa15","order_by":3,"name":"Shailima Rampogu","email":"","orcid":"","institution":"Cachet Big Data Labs","correspondingAuthor":false,"prefix":"","firstName":"Shailima","middleName":"","lastName":"Rampogu","suffix":""}],"badges":[],"createdAt":"2024-02-13 05:29:28","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-3952727/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-3952727/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":51168394,"identity":"d54da4f5-8f45-4b48-ae45-e47086737fe0","added_by":"auto","created_at":"2024-02-15 10:09:03","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":772511,"visible":true,"origin":"","legend":"","description":"","filename":"Moleculardiversitymanuscript.pdf","url":"https://assets-eu.researchsquare.com/files/rs-3952727/v1_covered_faf706fe-6b48-4e51-872c-a378eda80889.pdf"},{"id":51131003,"identity":"3c3c57d7-7144-4f20-afff-3da909e5a556","added_by":"auto","created_at":"2024-02-14 16:56:28","extension":"docx","order_by":0,"title":"","display":"","copyAsset":false,"role":"supplement","size":95190,"visible":true,"origin":"","legend":"","description":"","filename":"toxicityanalysistable.docx","url":"https://assets-eu.researchsquare.com/files/rs-3952727/v1/9b2e00756aec98eeffe3549e.docx"}],"financialInterests":"\u003cp\u003eTable 1 is not available with this version\u003c/p\u003e\n\u003cp\u003eTable 2 is available in the Supplementary Files section.\u003c/p\u003e","formattedTitle":"In-silico investigation on the discovery of synthesized nucleoside-based antivirals against monkeypox and SARS-CoV-2 Virus","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":"","lastPublishedDoi":"10.21203/rs.3.rs-3952727/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-3952727/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"The monkeypox virus and the SARS-CoV-2 virus serve as illustrative instances of agents that give rise to outbreaks. 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