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Consequently, this leads to increased expression of oncogenic proteins and reduces the efficacy of EGFR tyrosine kinase inhibitors (TKIs). This study assessed antiviral drug efficacy as potential anti\u2010EGFR agents for NSCLC. We used structure\u2010based virtual screening to evaluate 66 antiviral drugs thoroughly. The top 6 antiviral drugs exhibiting impressive binding energies (i.\u2009e. surpassing a threshold of \u22128.5\u2005kcal\u2009mol<jats:sup>\u22121<\/jats:sup>) were identified. Subsequent bioactivity analysis and ADMET profiling were performed to select the most promising candidates, followed by a molecular dynamic simulation. Among the selected antiviral regimens, dolutegravir demonstrated the highest docking score (\u22129.8\u2005kcal\u2009mol<jats:sup>\u22121<\/jats:sup>), followed by rilpivirine and ensitrelvir, surpassing other candidates and our reference EGFR TKI. Further molecular dynamics simulations revealed promising dynamic interactions of dolutegravir, ensitrelvir, and rilpivirine with the EGFR target as compared with afatinib. Our findings highlight the repositioning potential of antiviral drugs for anti\u2010EGFR drug discovery, supported by their robust docking scores, ADMET profiles, dynamic interactions, and binding free energies. The results open up new avenues for advanced NSCLC therapy. Further <jats:italic>in\u2005vitro<\/jats:italic> investigations are warranted to evaluate their efficacy and safety.<\/jats:p>","DOI":"10.1002\/cbdv.202400898","type":"journal-article","created":{"date-parts":[[2024,7,30]],"date-time":"2024-07-30T11:40:49Z","timestamp":1722339649000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Repurposing Antiviral Drugs as Potential Anti\u2010EGFR Agents in NSCLC: A Structure\u2010Based Screening and Molecular Dynamics Analysis"],"prefix":"10.1002","volume":"21","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8782-7902","authenticated-orcid":false,"given":"Fikayo N.","family":"Adegboyega","sequence":"first","affiliation":[{"name":"Department of Biotechnology Institute of Basic and Applied Sciences Egypt-Japan University of Science and Technology  New Borg El-Arab City, Alexandria Egypt"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0002-1383-2933","authenticated-orcid":false,"given":"Lateef O.","family":"Anifowose","sequence":"additional","affiliation":[{"name":"Department of Biotechnology Institute of Basic and Applied Sciences Egypt-Japan University of Science and Technology  New Borg El-Arab City, Alexandria Egypt"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8869-5967","authenticated-orcid":false,"given":"Sherif F.","family":"Hammad","sequence":"additional","affiliation":[{"name":"Department of Biotechnology Institute of Basic and Applied Sciences Egypt-Japan University of Science and Technology  New Borg El-Arab City, Alexandria Egypt"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2099-3583","authenticated-orcid":false,"given":"Mohamed A.","family":"Ghazy","sequence":"additional","affiliation":[{"name":"Department of Biotechnology Institute of Basic and Applied Sciences Egypt-Japan University of Science and Technology  New Borg El-Arab City, Alexandria Egypt"},{"name":"Department of Biochemistry Faculty of Science Ain Shams University  Cairo Egypt"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2024,9,19]]},"reference":[{"key":"e_1_2_11_1_1","doi-asserted-by":"publisher","DOI":"10.3390\/cancers13112748"},{"key":"e_1_2_11_2_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0021-9258(17)36977-6"},{"key":"e_1_2_11_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molcel.2016.04.003"},{"key":"e_1_2_11_4_1","doi-asserted-by":"publisher","DOI":"10.1007\/s40203-023-00152-6"},{"key":"e_1_2_11_5_1","doi-asserted-by":"publisher","DOI":"10.21037\/jtd-20-1630"},{"key":"e_1_2_11_6_1","doi-asserted-by":"publisher","DOI":"10.21037\/atm-22-1167"},{"key":"e_1_2_11_7_1","doi-asserted-by":"publisher","DOI":"10.1186\/s12885-021-09033-7"},{"key":"e_1_2_11_8_1","doi-asserted-by":"publisher","DOI":"10.1158\/0008-5472.CAN-04-2818"},{"key":"e_1_2_11_9_1","doi-asserted-by":"publisher","DOI":"10.1111\/j.1742-4658.2009.07448.x"},{"key":"e_1_2_11_10_1","volume":"9","author":"Thomas R.","year":"2019","journal-title":"Front. 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