In-silico Study of Novel Dimeric flavonoid (OC251FR2) from the Seeds of Garcinia kola Heckel (Clusiaceae) Against Alpha Estrogen Receptor (ER-α) of Breast cancer 

In-silico Study of Novel Dimeric flavonoid (OC251FR2) from the Seeds of Garcinia kola Heckel (Clusiaceae) Against Alpha Estrogen Receptor (ER-α) of Breast cancer | 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 In-silico Study of Novel Dimeric flavonoid (OC251FR2) from the Seeds of Garcinia kola Heckel (Clusiaceae) Against Alpha Estrogen Receptor (ER-α) of Breast cancer Tunmise .T Eugene-Osoikhia, Nnenna .W Odozi, Emmanuel .O Yeye, and 2 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-4630579/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 19 Nov, 2024 Read the published version in In Silico Pharmacology → Version 1 posted 9 You are reading this latest preprint version Abstract In silico approach was used to investigate the inhibitory activities of a novel dimeric flavanonol OC251FR2 (3,3'-oxybis(5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one)-3,3'-oxybis(5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one) isolated from the chloroform fraction of Garcinia kola , against alpha Estrogen receptor (ER-α); a major contributor to the growth of breast cancer. The docking was conducted using Maestro module 13.5 to obtained the ER-α PDB (5W9C) from NCBI. The OC251FR2 was docked using ligprep module with 4-hydroxytamoxifen being the reference drug. The qikpro was used to investigate the drug-likeliness while ligand docking and induced fit docking were used to investigate the interaction and binding affinity of the ligands with the active sites of the PDB. The result shows that the isolated OC251FR2 interact more with amino acids in the active sites via H-bond, pi-pi interaction than the reference drug 4-Hydroxytamoxifen. The drug-likeliness determined by qikpro shows that OC251FR2 violated three of the Lipinski rules of 5, and also have percent oral absorption. The quantum mechanics values show that OC251FR2 have similar properties comparable to the reference drug 4-hydroxytamoxifen. Hence, can serve as potential lead against alpha Estrogen receptor (ER-α). Alpha Estrogen receptor OC251FR2 Docking Garcinia kola seed 4-hydoxytamoxifen Breast cancer flavonoid Full Text Additional Declarations No competing interests reported. Supplementary Files SupplimentarydataforanalysedOC251FR2.docx Cite Share Download PDF Status: Published Journal Publication published 19 Nov, 2024 Read the published version in In Silico Pharmacology → Version 1 posted Editorial decision: Revision requested 19 Aug, 2024 Reviews received at journal 08 Aug, 2024 Reviews received at journal 26 Jul, 2024 Reviewers agreed at journal 19 Jul, 2024 Reviewers agreed at journal 18 Jul, 2024 Reviewers invited by journal 16 Jul, 2024 Editor assigned by journal 25 Jun, 2024 Submission checks completed at journal 25 Jun, 2024 First submitted to journal 24 Jun, 2024 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-4630579","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":327747670,"identity":"f0105895-a965-473d-a827-fd1284b78943","order_by":0,"name":"Tunmise .T Eugene-Osoikhia","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA70lEQVRIiWNgGAWjYBACCSA+AGKwMTAwPoCyQSABv5YDEC3MBkRrgaljkyBKi2R7d+Lhj213ovn4Dx+r5qm5I8fPwPzwAWNbGk4t0jxnNxw42PYst00iLe02z7FnxpINbMYGjG05OLXISeSCtBwGauExu83DdjhxwwEeNgnGtgrcWuTfQrXwn/9WzPOPCC3SErxQLQw5bMy8bXAtuB0m2QN02JlzIIelGUvO7TtsLNkM9EvCOdzelzh+dvOHirLDufP7Dz/88ObbYTl+9uaHDz6UJePUggKYeEAkMwO+WEEDjD+IVTkKRsEoGAUjCgAAeBFbXgwZptoAAAAASUVORK5CYII=","orcid":"","institution":"University of Ibadan","correspondingAuthor":true,"prefix":"","firstName":"Tunmise","middleName":".T","lastName":"Eugene-Osoikhia","suffix":""},{"id":327747671,"identity":"3e42ade7-aaf3-41f5-afce-2b049d874edc","order_by":1,"name":"Nnenna .W Odozi","email":"","orcid":"","institution":"University of Ibadan","correspondingAuthor":false,"prefix":"","firstName":"Nnenna","middleName":".W","lastName":"Odozi","suffix":""},{"id":327747672,"identity":"94d7a3e7-0441-40f8-82e9-5d6923a5f23f","order_by":2,"name":"Emmanuel .O Yeye","email":"","orcid":"","institution":"Adeleke University, Ede, Osun State, Nigeria.","correspondingAuthor":false,"prefix":"","firstName":"Emmanuel","middleName":".O","lastName":"Yeye","suffix":""},{"id":327747673,"identity":"b200cb73-5de2-49ee-99ec-38822b786d6a","order_by":3,"name":"Mohammed Isiaka","email":"","orcid":"","institution":"University of Ibadan","correspondingAuthor":false,"prefix":"","firstName":"Mohammed","middleName":"","lastName":"Isiaka","suffix":""},{"id":327747674,"identity":"c1a80a57-0db6-4095-b80a-bc6216f6bfce","order_by":4,"name":"Ibrahim. 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