Structure-based in-silico analysis of phytocompounds from Cleistanthus collinus for the development of effective insecticide against Tribolium castaneum

Structure-based in-silico analysis of phytocompounds from Cleistanthus collinus for the development of effective insecticide against Tribolium castaneum | 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 Structure-based in-silico analysis of phytocompounds from Cleistanthus collinus for the development of effective insecticide against Tribolium castaneum Soma Prasad Sahoo, Bighneswar Baliyarsingh This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-3963782/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 Effective pest control requires the use of chemicals that are highly specific, safe, and eco-friendly. The richness of phytochemicals in the Cleistanthus collinus , a medicinal plant, indicates its plausibility role in controlling insects. This study aimed to identify potential insecticidal compounds from the leaves of Cleistanthus collinus against four different types of insect receptors of Tribolium castaneum through structure-based virtual screening. Homology modeling was used to generate 3D structures for each receptor, and the compound with the highest binding affinity was identified using Discovery Biovia Studio-2021. The screened phytocompound's insecticidal likeness was further assessed using the Tice rule that exhibit any deviations. Cedrene was found to be the best ligand for the acetylcholinesterase receptor, cytochrome p450 receptor, and GABA receptor, while cedrene and 1,2,3-benzenetriol were found to be the best ligands for the endoglucanase gene receptor. Molecular docking analysis revealed that the selected compounds interacted with the active sites of their respective receptors and, the linear relationship of inhibition constants with binding energy corroborates the insecticidal potential of phytocompounds. This study suggests that phytochemicals from C. collinus have the potential to act as insecticides by interacting with multiple receptors, offering insights for the development of novel and eco-friendly insecticides for pest control. Phytocompounds Molecular docking Phytopesticide Insect receptor Modeller Tice Rule 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. 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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-3963782","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":273664280,"identity":"1b775b2c-352e-4ae2-ab3d-9bafac827486","order_by":0,"name":"Soma Prasad Sahoo","email":"","orcid":"","institution":"Odisha University of Technology and Research","correspondingAuthor":false,"prefix":"","firstName":"Soma","middleName":"Prasad","lastName":"Sahoo","suffix":""},{"id":273664281,"identity":"9b47c40f-704c-49c9-8101-dcfdbfd90daf","order_by":1,"name":"Bighneswar Baliyarsingh","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAABC0lEQVRIiWNgGAWjYBACA2YGNhCdwMDA2ABENkA2Y+MBUrSkgbQ04NfCANcCVnwYTOPVYs7Ofu1xQUVdHgP/4baHX3ect1vbfhhoS41NNC4tls085cYzzhwuZpBIbDeWPXM7eduZRKCWY2m5DbgcdpgnTZq37UBigwRjm7Rk2+1kMyD7ANCFBLT8q0ts4D8I0nIu2ez8Q0Ja2I9J8zYwJzYwJLZJfmw7YGd2g4AtQL+wSfMcO5zYJpHYJs3YlpxgdgNoSwIev5jzH38mzVNTl9gPZEj+bLOzNzuf/vDBhxobnFoYGHgMwBQodph5GBgSwSoTcCoHAfYHcCbjDwYGe7yKR8EoGAWjYEQCAEumYpblVt4OAAAAAElFTkSuQmCC","orcid":"","institution":"Odisha University of Technology and Research","correspondingAuthor":true,"prefix":"","firstName":"Bighneswar","middleName":"","lastName":"Baliyarsingh","suffix":""}],"badges":[],"createdAt":"2024-02-17 10:29:12","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-3963782/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-3963782/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":51940923,"identity":"330f8d61-a043-496d-9808-9058add69b23","added_by":"auto","created_at":"2024-03-04 09:12:18","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":551841,"visible":true,"origin":"","legend":"","description":"","filename":"ArticleRCIMDCCSBaliyarsinghMS15.02.2024.pdf","url":"https://assets-eu.researchsquare.com/files/rs-3963782/v1_covered_6f6ca30b-786b-4208-9187-619985c069b3.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"\u003cp\u003eStructure-based in-silico analysis of phytocompounds from Cleistanthus collinus for the development of effective insecticide against Tribolium castaneum\u003c/p\u003e","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":"Phytocompounds, Molecular docking, Phytopesticide, Insect receptor, Modeller, Tice Rule","lastPublishedDoi":"10.21203/rs.3.rs-3963782/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-3963782/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eEffective pest control requires the use of chemicals that are highly specific, safe, and eco-friendly. The richness of phytochemicals in the \u003cem\u003eCleistanthus collinus\u003c/em\u003e, a medicinal plant, indicates its plausibility role in controlling insects. This study aimed to identify potential insecticidal compounds from the leaves of \u003cem\u003eCleistanthus collinus\u003c/em\u003e against four different types of insect receptors of \u003cem\u003eTribolium castaneum\u003c/em\u003e through structure-based virtual screening. Homology modeling was used to generate 3D structures for each receptor, and the compound with the highest binding affinity was identified using Discovery Biovia Studio-2021. The screened phytocompound's insecticidal likeness was further assessed using the Tice rule that exhibit any deviations. Cedrene was found to be the best ligand for the acetylcholinesterase receptor, cytochrome p450 receptor, and GABA receptor, while cedrene and 1,2,3-benzenetriol were found to be the best ligands for the endoglucanase gene receptor. Molecular docking analysis revealed that the selected compounds interacted with the active sites of their respective receptors and, the linear relationship of inhibition constants with binding energy corroborates the insecticidal potential of phytocompounds. 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