Synthesis, Cytotoxic Screening and Molecular Docking, DFT calculation of Novel furan-heterocyclic derivatives as Insecticidal agents  

Synthesis, Cytotoxic Screening and Molecular Docking, DFT calculation of Novel furan-heterocyclic derivatives as Insecticidal agents | 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, Cytotoxic Screening and Molecular Docking, DFT calculation of Novel furan-heterocyclic derivatives as Insecticidal agents Hager G. El-kasabi, Margret M. Girges, Samira A. Abd El-Salam, and 2 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-6082116/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 27 Jun, 2025 Read the published version in Scientific Reports → Version 1 posted 10 You are reading this latest preprint version Abstract The insecticidal furan-2-carbaldehyde thiosemicarbazone (1) as staring compound underwent a nucleophilic substitution reaction with different reagents, chloroacetyl chloride and chloroacetic acid 1,4-dibromobutane-2,3-dione and also, with different activated reagents 2-cyanoacetohydrazide, phthalic anhydride, and 2-chloroquinoline-3-carbaldehyde as good yields. The structures of these compounds were confirmed by elemental and spectral analyses. The majority of the synthesized compounds were assessed for their insecticidal activity towards three insects, Cryptoblabes gnidiella, Retithrips syriacus and Spodoptera frugiperda under laboratory conditions and promising results were obtained, with encouraging outcomes observed. Compounds 5, 7, 9, 11 and 15 were found to the most effective than other compounds on all insects. Also, R. syriacus insects are more affected than C. gnidiella and S. frugiperda after one day of treatment with LC50 values 15.68, 18.90, 58.04, 17.81, and 42.21 μg/mL respectively, comparing with positive control LC50, 8.90 μg/mL. Furthermore, biochemical parameters of five enzymes of S. frugiperda; Acid Phosphatase, alkaline phosphatase, aspartate transferase, alanine transaminase, and acetylcholinesterase enzymes were conducted at LC50 value of the highly toxic compounds. Density functional theory (DFT) calculations were employed to optimize the molecular geometry and compute the electrostatic potential (ESP), complemented by molecular docking to predict the most acceptable score and root mean square deviation (RMSD) and affinities of the synthesized compounds. Biological sciences/Biochemistry Biological sciences/Biological techniques Biological sciences/Biotechnology Biological sciences/Cancer furan-2-carbaldehyde thiosemicarbazone Insecticidal activity DFT Molecular Docking Full Text Additional Declarations Table 1 to 4 are available in the Supplementary Files section. Supplementary Files table2932025.pdf supplimantry2932025.pdf Cite Share Download PDF Status: Published Journal Publication published 27 Jun, 2025 Read the published version in Scientific Reports → Version 1 posted Editorial decision: Revision requested 02 May, 2025 Reviews received at journal 14 Apr, 2025 Reviewers agreed at journal 07 Apr, 2025 Reviews received at journal 04 Apr, 2025 Reviewers agreed at journal 04 Apr, 2025 Reviewers agreed at journal 02 Apr, 2025 Reviewers agreed at journal 02 Apr, 2025 Reviewers invited by journal 02 Apr, 2025 Submission checks completed at journal 01 Apr, 2025 First submitted to journal 30 Mar, 2025 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-6082116","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":437447080,"identity":"76502c37-2bb4-40b1-ac10-0caddfcf0e6b","order_by":0,"name":"Hager G. 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