{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,28]],"date-time":"2026-08-28T13:21:15Z","timestamp":1787923275716,"version":"build-2784847793"},"reference-count":39,"publisher":"MDPI AG","issue":"17","license":[{"start":{"date-parts":[[2026,8,28]],"date-time":"2026-08-28T00:00:00Z","timestamp":1787875200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100007446","name":"King Khalid University","doi-asserted-by":"publisher","award":["RGP2\/180\/47"],"award-info":[{"award-number":["RGP2\/180\/47"]}],"id":[{"id":"10.13039\/501100007446","id-type":"DOI","asserted-by":"publisher"}]},{"award":["RGP2\/180\/47"],"award-info":[{"award-number":["RGP2\/180\/47"]}],"id":[{"id":"https:\/\/ror.org\/052kwzs30","id-type":"ROR","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>The reuse of expired pharmaceuticals as corrosion inhibitors offers a sustainable strategy for reducing pharmaceutical waste while providing environmentally friendly alternatives to conventional inhibitors. In this work, the corrosion inhibition performance of expired ibrutinib (EIB) for P110 carbon steel in 1.0 M HCl was investigated using electrochemical techniques, mass loss measurements, surface characterization, and computational approaches. Electrochemical impedance spectroscopy (EIS) revealed a progressive increase in charge-transfer resistance with increasing inhibitor concentration, while potentiodynamic polarization (PDP) measurements demonstrated that EIB acts as a mixed-type inhibitor with a predominant anodic effect. At 1000 mg L\u22121, inhibition efficiencies of 88.7%, 96.8%, and 93.3% were obtained from EIS, PDP, and mass loss measurements, respectively. SEM analysis confirmed the formation of a compact and homogeneous protective film on the steel surface, significantly reducing corrosion damage and surface roughness. Density functional theory (DFT), Natural Bond Orbital (NBO), Monte Carlo (MC), and molecular dynamics (MD) simulations demonstrated strong adsorption of EIB on the Fe(110) surface through nitrogen- and oxygen-containing active centers, while radial distribution function analysis confirmed the contribution of chemisorption. The excellent agreement between the experimental and theoretical results demonstrates that expired ibrutinib is an efficient and sustainable corrosion inhibitor for P110 carbon steel in acidic environments and represents a promising approach for the valorization of expired pharmaceutical products.<\/jats:p>","DOI":"10.3390\/molecules31173013","type":"journal-article","created":{"date-parts":[[2026,8,28]],"date-time":"2026-08-28T12:27:46Z","timestamp":1787920066000},"page":"3013","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Expired Ibrutinib as a Sustainable Corrosion Inhibitor for P110 Carbon Steel in Hydrochloric Acid: Integrated Experimental, Electrochemical, and Multiscale Computational Insights"],"prefix":"10.3390","volume":"31","author":[{"given":"Halima A.","family":"Alrafai","sequence":"first","affiliation":[{"name":"Chemistry Department, College of Science, King Khalid University, P.O. Box 9004, Abha 61341, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"funding-acquisition","vocabulary":"credit"},{"role":"conceptualization","vocabulary":"credit"},{"role":"methodology","vocabulary":"credit"},{"role":"resources","vocabulary":"credit"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6021-1411","authenticated-orcid":false,"given":"Ismat H.","family":"Ali","sequence":"additional","affiliation":[{"name":"Chemistry Department, College of Science, King Khalid University, P.O. Box 9004, Abha 61341, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"conceptualization","vocabulary":"credit"},{"role":"writing-original-draft","vocabulary":"credit"},{"role":"supervision","vocabulary":"credit"},{"role":"data-curation","vocabulary":"credit"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2236-7837","authenticated-orcid":false,"given":"Mahmoud A.","family":"Bedair","sequence":"additional","affiliation":[{"name":"Department of Chemistry, College of Science, University of Bisha, P.O. Box 511, Bisha 61922, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"software","vocabulary":"credit"},{"role":"validation","vocabulary":"credit"},{"role":"formal-analysis","vocabulary":"credit"},{"role":"writing-review-editing","vocabulary":"credit"}]}],"member":"1968","published-online":{"date-parts":[[2026,8,28]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"Zaher, A., Lgaz, H., Boukhraz, A., Aldalbahi, A., Lee, H., Bourkhiss, B., and Ouhssine, M. (2024). Bio-Based Corrosion Inhibition of Carbon Steel Using Ammi visnaga L. Essential Oil in Acidic Mediums: Experimental Analysis and Molecular Modeling. 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