Free Radical Scavenging Activity and Oxidative Stress Inhibition of Dalbergiella welwitschii Essential Oils: Evidence from Experimental and Computational Studies

Free Radical Scavenging Activity and Oxidative Stress Inhibition of Dalbergiella welwitschii Essential Oils: Evidence from Experimental and Computational Studies | 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 Free Radical Scavenging Activity and Oxidative Stress Inhibition of Dalbergiella welwitschii Essential Oils: Evidence from Experimental and Computational Studies Oghenejoboh Ufuoma Modupe, Babatunde Damilare David, Sonibare Olatunde Oludayo, and 2 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-6846662/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 17 Feb, 2026 Read the published version in In Silico Pharmacology → Version 1 posted 13 You are reading this latest preprint version Abstract Free radicals are a growing public health concern because of their contribution to the development and progression of many diseases. Essential oils from medicinal plants have long displayed antioxidant properties that could be exploited in scavenging free radicals and preventing oxidative stress. This study examines the potential of Dalbergiella welwitschii essential oils to prevent oxidative stress by their ability to scavenge free radicals. Insilco studies on the potential of the major compounds present in the oils to inhibit the overexpression of free radical generating proteins (Human Xanthine Oxidase (XOR), Myeloperoxidase (MPO) and Nicotinamide adenine dinucleotide phosphate (NADPH) oxidase (NOX2)) was also conducted. The toxicity of the essential oils and its major compounds were ascertained using the Brine shrimp lethality test and ADMET studies. Aristolone (32.3%) and 13-isopimaradiene (88.13%) dominated the oils of the stems and leaves, respectively. The EC 50 of the leaf oil (0.382 µg/mL) and the stem oil (0.369 µg/mL) indicated that they could effectively inhibit free radicals of DPPH even at minute concentrations. Molecular docking studies showed that 13-isopimaradiene had the highest binding affinity with XOR (-7.6 kcal/mol) and MPO (-7.8 kcal/mol) comparable to the standards Allopurinol (-6.0, -6.4 kcal/mol) Dextromethorphan (-6.2, 7.0 kcal/mol) and Ticlopidine (-7.7, -7.0 kcal/mol). Brine shrimp lethality test revealed that the oils were medium toxic in comparison to cyclophosphamide. The ADMET studies confirmed that the major compounds 13-isopimaradiene and aristolone are non-toxic, have good absorption and solubility hence, could be safely administered as drugs with no toxic side effects. These findings show that the essential oils of Dalbergiella welwitschii could be used as a natural alternative source of antioxidants. The major compounds could also serve as scaffolds in the development of drugs with antioxidant potential that could regulate free radical generation. Dalbergiella welwitschii Essential oils 13-isopimaradiene Aristolone Molecular docking Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Published Journal Publication published 17 Feb, 2026 Read the published version in In Silico Pharmacology → Version 1 posted Editorial decision: Revision requested 04 Nov, 2025 Reviews received at journal 02 Nov, 2025 Reviews received at journal 31 Oct, 2025 Reviews received at journal 28 Oct, 2025 Reviewers agreed at journal 19 Oct, 2025 Reviews received at journal 19 Oct, 2025 Reviewers agreed at journal 18 Oct, 2025 Reviewers agreed at journal 18 Oct, 2025 Reviewers agreed at journal 14 Oct, 2025 Reviewers invited by journal 05 Oct, 2025 Editor assigned by journal 09 Jun, 2025 Submission checks completed at journal 09 Jun, 2025 First submitted to journal 08 Jun, 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. 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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-6846662","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":530141089,"identity":"ec6cd029-0cec-4bb9-80c6-7b58b28da1e8","order_by":0,"name":"Oghenejoboh Ufuoma 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Studies","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":false,"highlight":"","institution":"","isAcceptedByJournal":true,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"in-silico-pharmacology","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"insp","sideBox":"Learn more about [In Silico Pharmacology](https://link.springer.com/journal/40203)","snPcode":"40203","submissionUrl":"https://submission.nature.com/new-submission/40203/3","title":"In Silico Pharmacology","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false},"keywords":"Dalbergiella welwitschii, Essential oils, 13-isopimaradiene, Aristolone, Molecular docking","lastPublishedDoi":"10.21203/rs.3.rs-6846662/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-6846662/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eFree radicals are a growing public health concern because of their contribution to the development and progression of many diseases. Essential oils from medicinal plants have long displayed antioxidant properties that could be exploited in scavenging free radicals and preventing oxidative stress. This study examines the potential of \u003cem\u003eDalbergiella welwitschii\u003c/em\u003e essential oils to prevent oxidative stress by their ability to scavenge free radicals. Insilco studies on the potential of the major compounds present in the oils to inhibit the overexpression of free radical generating proteins (Human Xanthine Oxidase (XOR), Myeloperoxidase (MPO) and Nicotinamide adenine dinucleotide phosphate (NADPH) oxidase (NOX2)) was also conducted. The toxicity of the essential oils and its major compounds were ascertained using the Brine shrimp lethality test and ADMET studies. Aristolone (32.3%) and 13-isopimaradiene (88.13%) dominated the oils of the stems and leaves, respectively. The EC\u003csub\u003e50\u003c/sub\u003e of the leaf oil (0.382 \u0026micro;g/mL) and the stem oil (0.369 \u0026micro;g/mL) indicated that they could effectively inhibit free radicals of DPPH even at minute concentrations. Molecular docking studies showed that 13-isopimaradiene had the highest binding affinity with XOR (-7.6 kcal/mol) and MPO (-7.8 kcal/mol) comparable to the standards Allopurinol (-6.0, -6.4 kcal/mol) Dextromethorphan (-6.2, 7.0 kcal/mol) and Ticlopidine (-7.7, -7.0 kcal/mol). Brine shrimp lethality test revealed that the oils were medium toxic in comparison to cyclophosphamide. The ADMET studies confirmed that the major compounds 13-isopimaradiene and aristolone are non-toxic, have good absorption and solubility hence, could be safely administered as drugs with no toxic side effects. These findings show that the essential oils of \u003cem\u003eDalbergiella welwitschii\u003c/em\u003e could be used as a natural alternative source of antioxidants. The major compounds could also serve as scaffolds in the development of drugs with antioxidant potential that could regulate free radical generation.\u003c/p\u003e","manuscriptTitle":"Free Radical Scavenging Activity and Oxidative Stress Inhibition of Dalbergiella welwitschii Essential Oils: Evidence from Experimental and Computational Studies","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-10-16 04:27:16","doi":"10.21203/rs.3.rs-6846662/v1","editorialEvents":[{"type":"communityComments","content":0},{"type":"decision","content":"Revision requested","date":"2025-11-04T15:16:46+00:00","index":"","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2025-11-02T10:24:57+00:00","index":"hide","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2025-10-31T06:57:34+00:00","index":"hide","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2025-10-28T21:23:44+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"116074979140430594053027431626835567105","date":"2025-10-19T13:50:53+00:00","index":"hide","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2025-10-19T06:49:30+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"84637092293842114015343566681825335322","date":"2025-10-18T11:44:38+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"143312801324960736458030276166434763728","date":"2025-10-18T06:13:50+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"85442750470325239880706017700312415149","date":"2025-10-14T07:30:50+00:00","index":"hide","fulltext":""},{"type":"reviewersInvited","content":"","date":"2025-10-05T14:37:27+00:00","index":"","fulltext":""},{"type":"editorAssigned","content":"","date":"2025-06-09T12:16:39+00:00","index":"","fulltext":""},{"type":"checksComplete","content":"","date":"2025-06-09T12:14:21+00:00","index":"","fulltext":""},{"type":"submitted","content":"In Silico Pharmacology","date":"2025-06-08T09:32:00+00:00","index":"","fulltext":""}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"in-silico-pharmacology","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"insp","sideBox":"Learn more about [In Silico Pharmacology](https://link.springer.com/journal/40203)","snPcode":"40203","submissionUrl":"https://submission.nature.com/new-submission/40203/3","title":"In Silico Pharmacology","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false}}],"origin":"","ownerIdentity":"52f2c513-160f-4810-8517-b18c00aeb321","owner":[],"postedDate":"October 16th, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"published-in-journal","subjectAreas":[],"tags":[],"updatedAt":"2026-02-23T16:01:52+00:00","versionOfRecord":{"articleIdentity":"rs-6846662","link":"https://doi.org/10.1007/s40203-026-00583-x","journal":{"identity":"in-silico-pharmacology","isVorOnly":false,"title":"In Silico Pharmacology"},"publishedOn":"2026-02-17 15:58:24","publishedOnDateReadable":"February 17th, 2026"},"versionCreatedAt":"2025-10-16 04:27:16","video":"","vorDoi":"10.1007/s40203-026-00583-x","vorDoiUrl":"https://doi.org/10.1007/s40203-026-00583-x","workflowStages":[]},"version":"v1","identity":"rs-6846662","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-6846662","identity":"rs-6846662","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}