Synthesis, theoretical investigation, ADMET studies, antimicrobial activity, and docking analysis of some novel imidazolidinone derivatives

Synthesis, theoretical investigation, ADMET studies, antimicrobial activity, and docking analysis of some novel imidazolidinone derivatives | 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 Synthesis, theoretical investigation, ADMET studies, antimicrobial activity, and docking analysis of some novel imidazolidinone derivatives Ahmed Khodair, Dalia Imam, Nabila Kheder, Asmaa Fahim, Ahmed El-Barbary This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-4448294/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 In this study, we constructed twenty novel imidazolidinone derivatives via the reaction of 2-(methylthio)-3,5-dihydro-4 H -imidazol-4-one derivatives ( 1a-c ) with some active methylene reagents and nitrogen nucleophiles. The synthesized compounds were confirmed through spectral analysis such as 1 H NMR, 13 C NMR, FT-IR, and MS. Moreover, the synthesized compounds were optimized and utilizing the DFT/B3LYP/6–31(G) basis set to investigate their energies and the presence of two forms of isomers ( E and Z ). The results confirmed the stability of the E form. ADMET of new imidazolidinones was also studied to investigate their lipophilicity and Lipinski's rule for determination of their physiological biological analysis. Also, the antimicrobial activity of new compounds on Escherichia coli , Klebsiella pneumonia , Staphylococcus aureus , Streptococcus mutans, Candida albicans , and Aspergillus Nigar using the inhibition zone technique were evaluated. The results demonstrate that compound 11c showed higher activity rather than other compounds due to the presence of piperazine moiety out of the plane of the benzene ring. Additionally, the docking study showed an electrostatic bonding interaction of the hydrogen of 11c and the amino acids of two proteins such as PDBID : 3t88 and 2wje. imidazolidinone ADMET studies docking analysis antimicrobial activity antiviral activity Full Text Additional Declarations No competing interests reported. Supplementary Files SIfile230524.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-4448294","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":310832430,"identity":"b8fb9ce1-89b6-45ef-b676-69e3ea6fe224","order_by":0,"name":"Ahmed 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The synthesized compounds were confirmed through spectral analysis such as \u003csup\u003e1\u003c/sup\u003eH NMR, \u003csup\u003e13\u003c/sup\u003eC NMR, FT-IR, and MS. Moreover, the synthesized compounds were optimized and utilizing the DFT/B3LYP/6\u0026ndash;31(G) basis set to investigate their energies and the presence of two forms of isomers (\u003cem\u003eE\u003c/em\u003e and \u003cem\u003eZ\u003c/em\u003e). The results confirmed the stability of \u003cem\u003ethe E\u003c/em\u003e form. ADMET of new imidazolidinones was also studied to investigate their lipophilicity and Lipinski's rule for determination of their physiological biological analysis. Also, the antimicrobial activity of new compounds on \u003cem\u003eEscherichia coli\u003c/em\u003e, \u003cem\u003eKlebsiella pneumonia\u003c/em\u003e, \u003cem\u003eStaphylococcus aureus\u003c/em\u003e, \u003cem\u003eStreptococcus mutans, Candida albicans\u003c/em\u003e, \u003cem\u003eand Aspergillus Nigar\u003c/em\u003e using the inhibition zone technique were evaluated. The results demonstrate that compound \u003cb\u003e11c\u003c/b\u003e showed higher activity rather than other compounds due to the presence of piperazine moiety out of the plane of the benzene ring. Additionally, the docking study showed an electrostatic bonding interaction of the hydrogen of \u003cb\u003e11c\u003c/b\u003e and the amino acids of two proteins such as \u003cb\u003ePDBID\u003c/b\u003e: 3t88 and 2wje.\u003c/p\u003e","manuscriptTitle":"Synthesis, theoretical investigation, ADMET studies, antimicrobial activity, and docking analysis of some novel imidazolidinone derivatives","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2024-06-06 05:22:38","doi":"10.21203/rs.3.rs-4448294/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":"783d11c7-bb9c-41eb-af8d-9f9390d112f8","owner":[],"postedDate":"June 6th, 2024","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[],"tags":[],"updatedAt":"2024-06-17T18:08:40+00:00","versionOfRecord":[],"versionCreatedAt":"2024-06-06 05:22:38","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-4448294","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-4448294","identity":"rs-4448294","version":["v1"]},"buildId":"qtupq5eGEP_6zYnWcrvyt","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}