Structure-Guided Design of 2-Amino-4-Phenylthiazole Derivatives Targeting EGFR: DFT Insights and Molecular Docking Evaluation

Structure-Guided Design of 2-Amino-4-Phenylthiazole Derivatives Targeting EGFR: DFT Insights and Molecular Docking Evaluation | 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-Guided Design of 2-Amino-4-Phenylthiazole Derivatives Targeting EGFR: DFT Insights and Molecular Docking Evaluation Trupti S. Chitre, Kalyani D. Asgaonkar, Somdatta Y. Chaudhari, and 7 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-6887174/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 Background: Breast cancer is the second leading cause of cancer-related deaths among women globally. Tubulin polymerase is a well-established target in anticancer therapy due to its role in cell division. This study aimed to design and evaluate novel N-2-(4-(4-substituted phenyl) thiazol-2-ylamino) acetamide derivatives as potential tubulin polymerase inhibitors. Methods: Compounds were designed based on structure–activity relationship (SAR) insights and evaluated for drug-likeness using QikProp (ADMET analysis). Molecular docking was performed using AutoDock targeting the tubulin polymerase binding site (PDB ID: 3HKD), followed by molecular dynamics (MD) simulations and MM-GBSA free binding energy analysis using Desmond. The anticancer activity of synthesized compounds was assessed using the sulforhodamine B (SRB) assay against the MDA-MB-231 breast cancer cell line. Results: Docking scores ranged from − 6.501 to − 9.616 kcal/mol, with compound 5A showing the strongest binding, attributed to hydrogen substitution on the phenyl ring and a 4-bromine group on the acetamide scaffold. MD and MM-GBSA studies confirmed the stability and favorable binding energy of compound 5A. All compounds displayed acceptable physicochemical and ADMET properties. Six derivatives exhibited cytotoxicity comparable to Adriamycin (10 µM), indicating potent anticancer activity. Conclusion: The synthesized thiazole-based derivatives, particularly compound 5A, demonstrate significant potential as tubulin polymerase inhibitors. These findings support further development of this scaffold as a lead for novel anticancer agents. Breast cancer Tubulin Polymerization Inhibitors 2-aminothiazole Docking SMART MD simulation MM-GBSA Full Text Additional Declarations No competing interests reported. Supplementary Files SRBASSAYforKunal.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. 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-6887174","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":530152326,"identity":"e9785856-3bb1-4103-8871-c3f83dad728c","order_by":0,"name":"Trupti S. Chitre","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA80lEQVRIiWNgGAWjYNACAyBiBjEqGHgIKgarOADWAtJzhmgtYIuAWhjbiHCSvfQZs8cfChjkzdn5j334OM9ORr7/dPKHHxV3GPjbuxOw2sKXY24AdJjhzmZm5pkztyXzGNzI3SbZc+YZg8SZsxuwauHhMZMAakkwOMzMzMy7jZnHQAJIMrYdZjCQyCVCy9859Tzy/Wc3fyZeC2PDYR6GA7kbpPFqOcNWbnAG6JcNh5mNGXuOHYf7hQeXX9h7mLc9qPjDIG9w/uBjhh811fYgh4FCTI6/vRerFiBgA+L/GKIH8MUpG1bRA3h0jIJRMApGwQgDAHXJWetoaqVHAAAAAElFTkSuQmCC","orcid":"","institution":"AISSMS College of Pharmacy","correspondingAuthor":true,"prefix":"","firstName":"Trupti","middleName":"S.","lastName":"Chitre","suffix":""},{"id":530152329,"identity":"689c92ab-dceb-4df5-b1cc-f4e678017779","order_by":1,"name":"Kalyani D. Asgaonkar","email":"","orcid":"","institution":"AISSMS College of Pharmacy","correspondingAuthor":false,"prefix":"","firstName":"Kalyani","middleName":"D.","lastName":"Asgaonkar","suffix":""},{"id":530152332,"identity":"ac585d00-dbac-435d-8fc5-fd40dcd690dc","order_by":2,"name":"Somdatta Y. Chaudhari","email":"","orcid":"","institution":"PES. Modern College of Pharmacy","correspondingAuthor":false,"prefix":"","firstName":"Somdatta","middleName":"Y.","lastName":"Chaudhari","suffix":""},{"id":530152334,"identity":"ac794ffb-2b2b-46f3-87e1-24b39b40960d","order_by":3,"name":"Kunal B. Pradhan","email":"","orcid":"","institution":"AISSMS College of Pharmacy","correspondingAuthor":false,"prefix":"","firstName":"Kunal","middleName":"B.","lastName":"Pradhan","suffix":""},{"id":530152342,"identity":"452232f8-8587-4ec0-99eb-671a5de9ca25","order_by":4,"name":"Sayli G. Hajare","email":"","orcid":"","institution":"AISSMS College of Pharmacy","correspondingAuthor":false,"prefix":"","firstName":"Sayli","middleName":"G.","lastName":"Hajare","suffix":""},{"id":530152343,"identity":"69a38113-8d5b-4fa0-90e4-23a8c628727e","order_by":5,"name":"Purvaj V. Hirode","email":"","orcid":"","institution":"AISSMS College of Pharmacy","correspondingAuthor":false,"prefix":"","firstName":"Purvaj","middleName":"V.","lastName":"Hirode","suffix":""},{"id":530152345,"identity":"ede23964-d695-4752-9b70-85faf23093d0","order_by":6,"name":"Aniket L. Bhatambrekar","email":"","orcid":"","institution":"AISSMS College of Pharmacy","correspondingAuthor":false,"prefix":"","firstName":"Aniket","middleName":"L.","lastName":"Bhatambrekar","suffix":""},{"id":530152348,"identity":"51dbd78f-539b-470d-a986-bd50cd78dabd","order_by":7,"name":"Sakshi R. Gaikwad","email":"","orcid":"","institution":"AISSMS College of Pharmacy","correspondingAuthor":false,"prefix":"","firstName":"Sakshi","middleName":"R.","lastName":"Gaikwad","suffix":""},{"id":530152350,"identity":"c8208bfa-424f-4623-bba9-71aa32ea63cb","order_by":8,"name":"Rutuja C. Joshi","email":"","orcid":"","institution":"AISSMS College of Pharmacy","correspondingAuthor":false,"prefix":"","firstName":"Rutuja","middleName":"C.","lastName":"Joshi","suffix":""},{"id":530152352,"identity":"24b31348-0e98-43e1-b025-1d2f1aa95624","order_by":9,"name":"Anita V. Malusare","email":"","orcid":"","institution":"PES. Modern College of Pharmacy","correspondingAuthor":false,"prefix":"","firstName":"Anita","middleName":"V.","lastName":"Malusare","suffix":""}],"badges":[],"createdAt":"2025-06-13 10:08:21","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-6887174/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-6887174/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":93706948,"identity":"754677e0-c1a9-4705-ae60-d5e0f169afd3","added_by":"auto","created_at":"2025-10-16 16:45:46","extension":"docx","order_by":0,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":3778609,"visible":true,"origin":"","legend":"","description":"","filename":"Figures.docx","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/dec422c3bc58f6962ea81af0.docx"},{"id":93706914,"identity":"7bd7fb9f-787a-465b-9cf9-785c7b45425b","added_by":"auto","created_at":"2025-10-16 16:45:46","extension":"doc","order_by":1,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":1777152,"visible":true,"origin":"","legend":"","description":"","filename":"manuscriptkunal111.doc","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/8a97b49180b38b665d802642.doc"},{"id":93706912,"identity":"36c143fe-eeef-4221-818c-2ee1b5556a7c","added_by":"auto","created_at":"2025-10-16 16:45:46","extension":"docx","order_by":2,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":33495,"visible":true,"origin":"","legend":"","description":"","filename":"Tables.docx","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/3b064dfa0fa11490464b21bf.docx"},{"id":93707669,"identity":"197fe4aa-cef4-47e0-a08f-ec1a5f713503","added_by":"auto","created_at":"2025-10-16 17:01:46","extension":"json","order_by":3,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":11349,"visible":true,"origin":"","legend":"","description":"","filename":"dc2f0ef28d914e6babdb514fa6509d67.json","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/94dbb671197574f125fc9314.json"},{"id":93708564,"identity":"c5a4dc0a-5dc2-426a-b851-d2fdb67ad51a","added_by":"auto","created_at":"2025-10-16 17:09:46","extension":"docx","order_by":4,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":12240,"visible":true,"origin":"","legend":"","description":"","filename":"SRBASSAYforKunal.docx","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/9932ac1ffa2559fec5e0f597.docx"},{"id":93707674,"identity":"8c5d4782-9754-4ca4-ace3-b870df6b5190","added_by":"auto","created_at":"2025-10-16 17:01:46","extension":"xml","order_by":5,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":291424,"visible":true,"origin":"","legend":"","description":"","filename":"dc2f0ef28d914e6babdb514fa6509d671enriched.xml","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/9061ea30dbe21455112e3aac.xml"},{"id":93707451,"identity":"0cf94273-b119-4390-98ab-b725067d95a5","added_by":"auto","created_at":"2025-10-16 16:53:46","extension":"eps","order_by":6,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":49898,"visible":true,"origin":"","legend":"","description":"","filename":"drawingimage1.eps","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/5c2913db24c5a1b0f023bd25.eps"},{"id":93707447,"identity":"5d7ec024-b254-4350-901f-7065da8d0044","added_by":"auto","created_at":"2025-10-16 16:53:46","extension":"jpeg","order_by":10,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":404364,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage1.jpeg","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/e27b2395c6bbae198ffbd26b.jpeg"},{"id":93706920,"identity":"e8436b9a-0c2d-40c9-acf1-2247cd169705","added_by":"auto","created_at":"2025-10-16 16:45:46","extension":"jpeg","order_by":11,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":173439,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage10.jpeg","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/4978d5c5322c5e967baa0330.jpeg"},{"id":93708565,"identity":"03addb62-99ff-4eda-b24e-3441dc2b02bc","added_by":"auto","created_at":"2025-10-16 17:09:46","extension":"emf","order_by":12,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":408520,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage11.emf","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/da783d2a0bb53b24fe666d24.emf"},{"id":93706918,"identity":"4979b598-acb4-4d39-b25a-cce9664c8704","added_by":"auto","created_at":"2025-10-16 16:45:46","extension":"jpeg","order_by":13,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":66653,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage12.jpeg","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/643aff4a7c5decee24ab7a98.jpeg"},{"id":93706927,"identity":"a24aeb49-9839-4cd2-a8a6-f32ea0bf1293","added_by":"auto","created_at":"2025-10-16 16:45:46","extension":"jpeg","order_by":14,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":197807,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage13.jpeg","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/3b230be0812f639134f11953.jpeg"},{"id":93707449,"identity":"0c3e4683-c2d8-4c23-a7b2-4e0e4a8ac4be","added_by":"auto","created_at":"2025-10-16 16:53:46","extension":"png","order_by":15,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":28673,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage14.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/8fc949bf5ef4b81e9aa7d097.png"},{"id":93707671,"identity":"0e2795d9-0bbe-44c7-be9e-827e2f2513ba","added_by":"auto","created_at":"2025-10-16 17:01:46","extension":"png","order_by":16,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":25018,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage15.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/5d6b2baf462e280f13520b4b.png"},{"id":93706928,"identity":"77e2e3b6-ad61-4243-afb5-8988b4c8e0cb","added_by":"auto","created_at":"2025-10-16 16:45:46","extension":"png","order_by":17,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":123966,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage16.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/4ce9db08c221a7f37bc6afc6.png"},{"id":93706931,"identity":"4d2cd1ce-eba3-4796-928a-b2f0df602792","added_by":"auto","created_at":"2025-10-16 16:45:46","extension":"png","order_by":18,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":140032,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage17.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/c8f2700194c976e3e930fd59.png"},{"id":93707675,"identity":"006bbe27-0099-424c-ae96-090678f4432b","added_by":"auto","created_at":"2025-10-16 17:01:46","extension":"jpeg","order_by":19,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":82816,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage18.jpeg","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/e394a7e380d8332cb12aafc2.jpeg"},{"id":93706924,"identity":"9ff835fa-569b-4781-8fa0-74d9a646f66d","added_by":"auto","created_at":"2025-10-16 16:45:46","extension":"png","order_by":20,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":13177,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage19.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/9bc573732190420845d5f1bb.png"},{"id":93707676,"identity":"094399fa-045e-400e-8097-b7581a650430","added_by":"auto","created_at":"2025-10-16 17:01:46","extension":"png","order_by":21,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":10001,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage2.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/5f699abea2e4aeb3752659a8.png"},{"id":93708775,"identity":"c94360f3-96db-411f-bed0-7e446daf150a","added_by":"auto","created_at":"2025-10-16 17:17:46","extension":"png","order_by":22,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":21362,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage20.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/173828209f7338ac429d12f1.png"},{"id":93707453,"identity":"e8007db4-16d6-47ca-838f-1bed55088b78","added_by":"auto","created_at":"2025-10-16 16:53:46","extension":"emf","order_by":23,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":25432,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage21.emf","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/65f581b547798f702f9a040b.emf"},{"id":93706932,"identity":"948369a8-dc04-4f11-9cd0-355a11b31fb7","added_by":"auto","created_at":"2025-10-16 16:45:46","extension":"jpeg","order_by":24,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":1102683,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage22.jpeg","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/b90480b1d7cc2cdb6380dea3.jpeg"},{"id":93706936,"identity":"61187cd1-614c-485a-8261-df684ea27cb8","added_by":"auto","created_at":"2025-10-16 16:45:46","extension":"png","order_by":25,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":628206,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage23.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/b9878f104faf28419f02b812.png"},{"id":93706933,"identity":"32b0e64c-8e5f-4130-b4c4-b14984ed03d5","added_by":"auto","created_at":"2025-10-16 16:45:46","extension":"jpeg","order_by":26,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":184569,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage24.jpeg","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/df960fa0bbddfb59493c7123.jpeg"},{"id":93708776,"identity":"52877094-23a2-40c8-a3be-96ffcde7a27f","added_by":"auto","created_at":"2025-10-16 17:17:46","extension":"jpeg","order_by":27,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":1142251,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage25.jpeg","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/88ea63cd23fe51818d31f6f5.jpeg"},{"id":93707464,"identity":"1d08c478-2ca3-417d-bde6-d7f9627e3fbd","added_by":"auto","created_at":"2025-10-16 16:53:46","extension":"jpeg","order_by":28,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":353975,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage26.jpeg","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/7ce6a5a5737ca304ab30cea4.jpeg"},{"id":93707460,"identity":"eb31833d-81b8-4bd7-b76c-5a5ed3e270a6","added_by":"auto","created_at":"2025-10-16 16:53:46","extension":"jpeg","order_by":29,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":403565,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage27.jpeg","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/d6f2cc8ebf5caeb339b1747b.jpeg"},{"id":93706940,"identity":"e64e4af3-e78e-4821-9c7c-d9fc19ae177f","added_by":"auto","created_at":"2025-10-16 16:45:46","extension":"jpeg","order_by":30,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":238802,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage28.jpeg","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/3dc8bedb80c3d1f95be19f35.jpeg"},{"id":93707458,"identity":"c434de1d-ca00-4a52-b827-e8190d459aa7","added_by":"auto","created_at":"2025-10-16 16:53:46","extension":"emf","order_by":31,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":408520,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage11.emf","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/bc8f0f54c19510acc842d050.emf"},{"id":93708567,"identity":"3ac0f538-81da-43b5-ac77-c60f4f9066c7","added_by":"auto","created_at":"2025-10-16 17:09:46","extension":"jpeg","order_by":32,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":97175,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage3.jpeg","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/1b4d27e9b0afb6453a3b094e.jpeg"},{"id":93707677,"identity":"1dda6ed0-47eb-44f9-8818-3d6cdc99d019","added_by":"auto","created_at":"2025-10-16 17:01:46","extension":"jpeg","order_by":33,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":238201,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage30.jpeg","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/a682cf9e7c4b5b21406d30cd.jpeg"},{"id":93706941,"identity":"7b05d536-b0f1-49d7-93f7-0a2c3afde8f3","added_by":"auto","created_at":"2025-10-16 16:45:46","extension":"jpeg","order_by":34,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":53912,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage31.jpeg","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/eb5ac6c05d07ebba03b284e8.jpeg"},{"id":93707467,"identity":"7714d24c-65f8-404c-97e5-c51007ba2acf","added_by":"auto","created_at":"2025-10-16 16:53:46","extension":"jpeg","order_by":35,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":845603,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage32.jpeg","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/38e45f33ec4b4cb5b92187b4.jpeg"},{"id":93706955,"identity":"dd70caf9-630d-420c-86d9-37f044ed85b0","added_by":"auto","created_at":"2025-10-16 16:45:47","extension":"png","order_by":36,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":24766,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage4.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/7754627a6b7fc51b0da2afda.png"},{"id":93707684,"identity":"efb8fafa-5238-428f-94dd-2bb4d866e268","added_by":"auto","created_at":"2025-10-16 17:01:47","extension":"jpeg","order_by":37,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":321806,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage5.jpeg","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/cd67799fba662ab23f5a7f7c.jpeg"},{"id":93706946,"identity":"bce82349-d0b2-43a3-a6a9-6cba77a20e9a","added_by":"auto","created_at":"2025-10-16 16:45:46","extension":"jpeg","order_by":38,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":674188,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage6.jpeg","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/b0a2bd1cadb5957b88e86b7c.jpeg"},{"id":93706945,"identity":"5386b2ef-1809-47c1-b7af-02ba8817659a","added_by":"auto","created_at":"2025-10-16 16:45:46","extension":"jpeg","order_by":39,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":22790,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage7.jpeg","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/3a2205f88b74ceb209b1cfe5.jpeg"},{"id":93707685,"identity":"459f35ff-578e-4b8b-ab44-36ce6a17f054","added_by":"auto","created_at":"2025-10-16 17:01:47","extension":"jpeg","order_by":40,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":351600,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage8.jpeg","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/2318553483f2214c8da1b0d5.jpeg"},{"id":93706962,"identity":"7e83dabb-e79f-47c7-ade3-b127fb177a35","added_by":"auto","created_at":"2025-10-16 16:45:47","extension":"jpeg","order_by":41,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":400941,"visible":true,"origin":"","legend":"","description":"","filename":"floatimage9.jpeg","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/1d0ceb2114e5cdc4ae69b094.jpeg"},{"id":93707680,"identity":"3f661fb9-7cfd-4c77-b5e3-c5bdf6f0aa3d","added_by":"auto","created_at":"2025-10-16 17:01:46","extension":"png","order_by":42,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":89219,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage1.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/d27374ae55b2b0db8c0e6860.png"},{"id":93706943,"identity":"581361eb-7f05-42df-82ff-6cc46b25e2ec","added_by":"auto","created_at":"2025-10-16 16:45:46","extension":"png","order_by":43,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":30822,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage10.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/6adcbbf95730803d979c2be5.png"},{"id":93706958,"identity":"d05a45e0-bd08-450f-a142-f1a1d00bbaba","added_by":"auto","created_at":"2025-10-16 16:45:47","extension":"png","order_by":44,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":5711,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage11.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/86424373e53eb3cdb3120e18.png"},{"id":93706956,"identity":"599f3452-60f6-4484-9a3b-75bd366b46a3","added_by":"auto","created_at":"2025-10-16 16:45:47","extension":"png","order_by":45,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":12847,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage12.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/9b85f0743953d6b64aee40e3.png"},{"id":93707482,"identity":"4bcf3124-b49f-46ab-aaae-793f141af660","added_by":"auto","created_at":"2025-10-16 16:53:47","extension":"png","order_by":46,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":43326,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage13.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/cd63f48f0d30ce6255a311af.png"},{"id":93707472,"identity":"8d872760-2b29-4078-8d4d-711743e71a79","added_by":"auto","created_at":"2025-10-16 16:53:47","extension":"png","order_by":47,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":9384,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage14.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/7ddb2653a50c87d294baab35.png"},{"id":93706947,"identity":"35bfe80b-378e-4b0d-942b-d0c4704147b5","added_by":"auto","created_at":"2025-10-16 16:45:46","extension":"png","order_by":48,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":9963,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage15.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/14685dea516f4f0757e3b1b9.png"},{"id":93706950,"identity":"c87db958-76f5-4616-94ef-739379475d85","added_by":"auto","created_at":"2025-10-16 16:45:46","extension":"png","order_by":49,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":34318,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage16.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/180789c01f1358999a6a6452.png"},{"id":93706949,"identity":"de5f09e9-7ae2-4bc1-ae37-d1de82b1617a","added_by":"auto","created_at":"2025-10-16 16:45:46","extension":"png","order_by":50,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":42292,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage17.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/7180718912b019bc4ae76ac8.png"},{"id":93708569,"identity":"19f30ec0-0ddb-4a1b-bdd4-a0b68efa0502","added_by":"auto","created_at":"2025-10-16 17:09:46","extension":"png","order_by":51,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":16704,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage18.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/21d72ee3e51f97eb55b12685.png"},{"id":93706970,"identity":"7f7a69be-8ce8-4ccc-a40d-ad79c52e311a","added_by":"auto","created_at":"2025-10-16 16:45:47","extension":"png","order_by":52,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":4922,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage19.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/5a1ee1728017b0cfb4153232.png"},{"id":93708570,"identity":"a9414021-b5dd-44c2-8313-aa0cfd71c090","added_by":"auto","created_at":"2025-10-16 17:09:47","extension":"png","order_by":53,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":5045,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage2.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/33289e6ac7ca831398857b2d.png"},{"id":93706951,"identity":"8d59aa96-85f4-4862-a820-0a0ed9f57e3e","added_by":"auto","created_at":"2025-10-16 16:45:46","extension":"png","order_by":54,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":7803,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage20.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/3956313cc12df393977faee4.png"},{"id":93707476,"identity":"b2dfd9d4-af61-48a3-9d6a-90b24b7caca2","added_by":"auto","created_at":"2025-10-16 16:53:47","extension":"png","order_by":55,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":2362,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage21.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/ecd84617cc748ca349570240.png"},{"id":93706960,"identity":"8028ee29-98c7-4228-b2b8-553aad8bdd7a","added_by":"auto","created_at":"2025-10-16 16:45:47","extension":"png","order_by":56,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":259375,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage22.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/b44f8cc45c5c36bbe0bfe377.png"},{"id":93706977,"identity":"ba3a53b1-91be-45fa-b49b-89c0c45c59bb","added_by":"auto","created_at":"2025-10-16 16:45:47","extension":"png","order_by":57,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":108013,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage23.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/31d524bfb8423b65b9606762.png"},{"id":93707480,"identity":"01592ff0-692c-477d-8706-0068369d5fab","added_by":"auto","created_at":"2025-10-16 16:53:47","extension":"png","order_by":58,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":69145,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage24.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/cef234b2940c4e6e55a72e14.png"},{"id":93706972,"identity":"3eb5ca27-dad1-4d74-8a35-a674d8ce3b19","added_by":"auto","created_at":"2025-10-16 16:45:47","extension":"png","order_by":59,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":245582,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage25.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/b84a2e64b58039711512566c.png"},{"id":93707683,"identity":"514e578d-412e-4ac9-9345-3e67519323b6","added_by":"auto","created_at":"2025-10-16 17:01:47","extension":"png","order_by":60,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":82048,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage26.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/da6949083526a5d93c624cd7.png"},{"id":93707689,"identity":"bf884493-6e6b-4918-b38b-7083ffbe1475","added_by":"auto","created_at":"2025-10-16 17:01:47","extension":"png","order_by":61,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":97846,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage27.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/0a0be43df7b09460d41e9b69.png"},{"id":93708571,"identity":"71fb3494-5355-40d9-9b8c-858d6413763d","added_by":"auto","created_at":"2025-10-16 17:09:47","extension":"png","order_by":62,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":41047,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage28.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/634c6f32eaf07ddea5bef56b.png"},{"id":93707470,"identity":"fd95c1d3-cd7b-446d-813a-48edeaf976e9","added_by":"auto","created_at":"2025-10-16 16:53:47","extension":"png","order_by":63,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":5711,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage29.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/c9100339d3fc365d850ea25c.png"},{"id":93707483,"identity":"89cdf465-30b9-4aa9-9c37-cf98f4251e4d","added_by":"auto","created_at":"2025-10-16 16:53:47","extension":"png","order_by":64,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":19720,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage3.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/0afa501c69f012d7d1b999f7.png"},{"id":93706953,"identity":"6a266d59-6c1d-4a30-b9a5-614a6657cbda","added_by":"auto","created_at":"2025-10-16 16:45:46","extension":"png","order_by":65,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":58254,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage30.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/119f38c6473bccfbdc13706d.png"},{"id":93707682,"identity":"a2529efc-f616-4bf8-9f40-2063b5d20679","added_by":"auto","created_at":"2025-10-16 17:01:46","extension":"png","order_by":66,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":11183,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage31.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/a2f4bd2078eadb69b6639b7e.png"},{"id":93707686,"identity":"55dffebb-1e54-44f1-ac7e-93d0eaa05d51","added_by":"auto","created_at":"2025-10-16 17:01:47","extension":"png","order_by":67,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":258807,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage32.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/54edbebffcf9c9307ba65808.png"},{"id":93707485,"identity":"99462abd-f9d7-43a5-8094-f4c155b82572","added_by":"auto","created_at":"2025-10-16 16:53:47","extension":"png","order_by":68,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":8955,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage4.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/28a3c8fd8fd0b0be5ff6c438.png"},{"id":93707690,"identity":"8290c6ce-ff04-4c25-b515-380c17e91e0a","added_by":"auto","created_at":"2025-10-16 17:01:47","extension":"png","order_by":69,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":69996,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage5.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/e579e132435282fa829005b7.png"},{"id":93706985,"identity":"8c43e671-73f6-490a-a686-5e5f3e59b70b","added_by":"auto","created_at":"2025-10-16 16:45:47","extension":"png","order_by":70,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":164763,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage6.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/5121b68796314e8dd092624b.png"},{"id":93706984,"identity":"cbd36293-e0c8-4f77-bb4a-5f0236e9b82a","added_by":"auto","created_at":"2025-10-16 16:45:47","extension":"png","order_by":71,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":4585,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage7.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/a3ea3ca38d1374870373d309.png"},{"id":93706968,"identity":"1b7f993e-0ddf-41eb-ba4f-2e57c60d9cd1","added_by":"auto","created_at":"2025-10-16 16:45:47","extension":"png","order_by":72,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":82448,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage8.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/5b3d822c7b7315813ab65d6e.png"},{"id":93706981,"identity":"fb9d15ea-4c68-4177-aea2-06a51ba11dc7","added_by":"auto","created_at":"2025-10-16 16:45:47","extension":"png","order_by":73,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":98599,"visible":true,"origin":"","legend":"","description":"","filename":"Onlinefloatimage9.png","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/d0e3044b60f91bfdea530ea3.png"},{"id":93706975,"identity":"5970b333-514a-497b-8de5-9a1892879ae9","added_by":"auto","created_at":"2025-10-16 16:45:47","extension":"xml","order_by":74,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":286120,"visible":true,"origin":"","legend":"","description":"","filename":"dc2f0ef28d914e6babdb514fa6509d671structuring.xml","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/11d9c3a0793360e3f2cfb24b.xml"},{"id":93706986,"identity":"3dbeed08-db40-40ae-b067-0dee9cb6af3d","added_by":"auto","created_at":"2025-10-16 16:45:47","extension":"html","order_by":75,"title":"","display":"","copyAsset":false,"role":"acdc-reference","size":307813,"visible":true,"origin":"","legend":"","description":"","filename":"earlyproof.html","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/56142c0e28b211a67b6e940d.html"},{"id":94052714,"identity":"fdd23f20-cdb1-447f-83e8-d19dd5994ccc","added_by":"auto","created_at":"2025-10-22 01:16:24","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":1208043,"visible":true,"origin":"","legend":"","description":"","filename":"manuscriptkunal111.pdf","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1_covered_38df3313-10d4-4896-81e3-8e40784dbf77.pdf"},{"id":93706913,"identity":"fc16aca1-cc8f-4236-b172-594d107fa862","added_by":"auto","created_at":"2025-10-16 16:45:46","extension":"docx","order_by":1,"title":"","display":"","copyAsset":false,"role":"supplement","size":12240,"visible":true,"origin":"","legend":"","description":"","filename":"SRBASSAYforKunal.docx","url":"https://assets-eu.researchsquare.com/files/rs-6887174/v1/d1627c60177790afe3582100.docx"}],"financialInterests":"No competing interests reported.","formattedTitle":"\u003cp\u003eStructure-Guided Design of 2-Amino-4-Phenylthiazole Derivatives Targeting EGFR: DFT Insights and Molecular Docking Evaluation \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":"Breast cancer, Tubulin Polymerization Inhibitors, 2-aminothiazole, Docking, SMART, MD simulation, MM-GBSA","lastPublishedDoi":"10.21203/rs.3.rs-6887174/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-6887174/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003e\u003cstrong\u003eBackground:\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eBreast cancer is the second leading cause of cancer-related deaths among women globally. Tubulin polymerase is a well-established target in anticancer therapy due to its role in cell division. This study aimed to design and evaluate novel N-2-(4-(4-substituted phenyl) thiazol-2-ylamino) acetamide derivatives as potential tubulin polymerase inhibitors.\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eMethods:\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eCompounds were designed based on structure–activity relationship (SAR) insights and evaluated for drug-likeness using QikProp (ADMET analysis). Molecular docking was performed using AutoDock targeting the tubulin polymerase binding site (PDB ID: 3HKD), followed by molecular dynamics (MD) simulations and MM-GBSA free binding energy analysis using Desmond. The anticancer activity of synthesized compounds was assessed using the sulforhodamine B (SRB) assay against the MDA-MB-231 breast cancer cell line.\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eResults:\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eDocking scores ranged from − 6.501 to − 9.616 kcal/mol, with compound 5A showing the strongest binding, attributed to hydrogen substitution on the phenyl ring and a 4-bromine group on the acetamide scaffold. MD and MM-GBSA studies confirmed the stability and favorable binding energy of compound 5A. All compounds displayed acceptable physicochemical and ADMET properties. Six derivatives exhibited cytotoxicity comparable to Adriamycin (10 µM), indicating potent anticancer activity.\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eConclusion:\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eThe synthesized thiazole-based derivatives, particularly compound 5A, demonstrate significant potential as tubulin polymerase inhibitors. These findings support further development of this scaffold as a lead for novel anticancer agents.\u003c/p\u003e","manuscriptTitle":"Structure-Guided Design of 2-Amino-4-Phenylthiazole Derivatives Targeting EGFR: DFT Insights and Molecular Docking Evaluation","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-10-16 16:45:41","doi":"10.21203/rs.3.rs-6887174/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":"16ba3ce1-9e0c-4525-91a4-5f52f4f57cf7","owner":[],"postedDate":"October 16th, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[],"tags":[],"updatedAt":"2025-10-22T01:08:14+00:00","versionOfRecord":[],"versionCreatedAt":"2025-10-16 16:45:41","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-6887174","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-6887174","identity":"rs-6887174","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}