A detail investigation of CT-DNA/BSA binding of new palladium complex by experimental techniques along with molecular docking and molecular dynamic simulations

A detail investigation of CT-DNA/BSA binding of new palladium complex by experimental techniques along with molecular docking and molecular dynamic simulations | 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 detail investigation of CT-DNA/BSA binding of new palladium complex by experimental techniques along with molecular docking and molecular dynamic simulations Ashraf Sadat Dorafshan Tabatabai, Effat Dehghanian, Hassan Mansouri-Torshizi This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-4270528/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 A novel mononuclear palladium complex, [Pd(dach)(SSA)], where dach and SSA are diaminocyclohexane and sulfosalicylic acid ligands, respectively, has been synthesized and identified utilizing analytical and spectral methods. DFT calculations, namely geometry optimization, MEP, HOMO-LUMO and NBO analysis, have been conducted at B3LYP level by aug-ccpVTZ-PP and 6-311G(d,p) basis sets. By employing MTT assay, the cytotoxicity activity of the aforesaid compound was examined on K562 cell line, which revealed a proper activity compared to cisplatin. To ascertain the lipophilicity of the newly made compound, the partition coefficient measurement was accomplished, which follows the order of cisplatin < Pd(II) complex. Next, investigation of binding properties of the studied compound with DNA of calf thymus and BSA were done by spectroscopic (CD, fluorescence emission and electronic adsorption) and non-spectroscopic (viscosity measurements, DNA gel electrophoresis, molecular docking and molecular dynamics simulation) methods. Data obtained from UV-Vis studies indicate non–intercalative mutual action. Fluorescence quenching mechanism of the two biomolecules by metal complex is static and the calculated thermodynamic parameters suggests the hydrogen bonding to the DNA and BSA. Further, docking simulation indicated that the studied compound fits into the groove of DNA and the BSA site I. The stability of metal compound-DNA/-BSA in the presence of H 2 O solvent and over the time were validated via molecular dynamics simulation. DNA binding Bovine serum albumin binding DFT Molecular docking Molecular dynamics 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. 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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-4270528","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":291705339,"identity":"19661351-3c2b-4def-bf8e-59d6895a2b8b","order_by":0,"name":"Ashraf Sadat Dorafshan Tabatabai","email":"","orcid":"","institution":"University of Sistan and Baluchestan","correspondingAuthor":false,"prefix":"","firstName":"Ashraf","middleName":"Sadat Dorafshan","lastName":"Tabatabai","suffix":""},{"id":291705341,"identity":"ea0b9c7e-86f5-45d4-8d67-428d30b13311","order_by":1,"name":"Effat Dehghanian","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAABD0lEQVRIie3SsWrCQBjA8U8OMn2XrgkGfYUrAR0UfBVBcEqLY4cMmZxsZ6GPITifHMTlYtaDCEUKLnVoCZQuimddKpgDtw73H3KQux+X4wJgs/3HOALRAwIQTs6v8M/TTJz+beS0hl2Qytzls/gYxevg7nXyVY6e5sDyjMNPDEE7uU58uRp2pukWvXU2q09lAUw99muTFDDg1wlTUStERyCohzmh4xNBBjQB9Co+jL3tNDkIbKpoS+hBk1yy2t5EFIbvdCxQb+cQmmjCI0ZMu/gyahH6IvBeDcM6pgX6+iwiSL1K4i5lWOK36DXUYFNiXDTcPFtsdnG3V0V0zsXc76VwAAPQP8qnadZms9lscAQg7FfNJU2D2AAAAABJRU5ErkJggg==","orcid":"","institution":"University of Sistan and Baluchestan","correspondingAuthor":true,"prefix":"","firstName":"Effat","middleName":"","lastName":"Dehghanian","suffix":""},{"id":291705342,"identity":"7df549f0-c78e-4bdd-a422-80904bde8fe5","order_by":2,"name":"Hassan Mansouri-Torshizi","email":"","orcid":"","institution":"University of Sistan and Baluchestan","correspondingAuthor":false,"prefix":"","firstName":"Hassan","middleName":"","lastName":"Mansouri-Torshizi","suffix":""}],"badges":[],"createdAt":"2024-04-15 14:57:15","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-4270528/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-4270528/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":55263858,"identity":"83f48c91-ff33-4b54-9dbd-02561b3f5fdb","added_by":"auto","created_at":"2024-04-25 01:29:05","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":1793956,"visible":true,"origin":"","legend":"","description":"","filename":"ManuscriptT5.pdf","url":"https://assets-eu.researchsquare.com/files/rs-4270528/v1_covered_bdfa1282-4c19-436d-909a-54a6b3804132.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"A detail investigation of CT-DNA/BSA binding of new palladium complex by experimental techniques along with molecular docking and molecular dynamic simulations","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":"DNA binding, Bovine serum albumin binding, DFT, Molecular docking, Molecular dynamics","lastPublishedDoi":"10.21203/rs.3.rs-4270528/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-4270528/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eA novel mononuclear palladium complex, [Pd(dach)(SSA)], where dach and SSA are diaminocyclohexane and sulfosalicylic acid ligands, respectively, has been synthesized and identified utilizing analytical and spectral methods. DFT calculations, namely geometry optimization, MEP, HOMO-LUMO and NBO analysis, have been conducted at B3LYP level by aug-ccpVTZ-PP and 6-311G(d,p) basis sets. By employing MTT assay, the cytotoxicity activity of the aforesaid compound was examined on K562 cell line, which revealed a proper activity compared to cisplatin. To ascertain the lipophilicity of the newly made compound, the partition coefficient measurement was accomplished, which follows the order of cisplatin\u0026thinsp;\u0026lt;\u0026thinsp;Pd(II) complex. Next, investigation of binding properties of the studied compound with DNA of calf thymus and BSA were done by spectroscopic (CD, fluorescence emission and electronic adsorption) and non-spectroscopic (viscosity measurements, DNA gel electrophoresis, molecular docking and molecular dynamics simulation) methods. Data obtained from UV-Vis studies indicate non\u0026ndash;intercalative mutual action. Fluorescence quenching mechanism of the two biomolecules by metal complex is static and the calculated thermodynamic parameters suggests the hydrogen bonding to the DNA and BSA. Further, docking simulation indicated that the studied compound fits into the groove of DNA and the BSA site I. 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