{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,20]],"date-time":"2026-05-20T05:00:10Z","timestamp":1779253210566,"version":"3.51.4"},"reference-count":106,"publisher":"MDPI AG","issue":"9","license":[{"start":{"date-parts":[[2022,5,3]],"date-time":"2022-05-03T00:00:00Z","timestamp":1651536000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Tecnologico de Monterrey"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>A study of 250 commercial drugs to act as corrosion inhibitors on steel has been developed by applying the quantitative structure-activity relationship (QSAR) paradigm. Hard-soft acid-base (HSAB) descriptors were used to establish a mathematical model to predict the corrosion inhibition efficiency (IE%) of several commercial drugs on steel surfaces. These descriptors were calculated through third-order density-functional tight binding (DFTB) methods. The mathematical modeling was carried out through autoregressive with exogenous inputs (ARX) framework and tested by fivefold cross-validation. Another set of drugs was used as an external validation, obtaining SD, RMSE, and MSE, obtaining 6.76%, 3.89%, 7.03%, and 49.47%, respectively. With a predicted value of IE% = 87.51%, lidocaine was selected to perform a final comparison with experimental results. By the first time, this drug obtained a maximum IE%, determined experimentally by electrochemical impedance spectroscopy measurements at 100 ppm concentration, of about 92.5%, which stands within limits of 1 SD from the predicted ARX model value. From the qualitative perspective, several potential trends have emerged from the estimated values. Among them, macrolides, alkaloids from Rauwolfia species, cephalosporin, and rifamycin antibiotics are expected to exhibit high IE% on steel surfaces. Additionally, IE% increases as the energy of HOMO decreases. The highest efficiency is obtained in case of the molecules with the highest \u03c9 and \u0394N values. The most efficient drugs are found with pKa ranging from 1.70 to 9.46. The drugs recurrently exhibit aromatic rings, carbonyl, and hydroxyl groups with the highest IE% values.<\/jats:p>","DOI":"10.3390\/ijms23095086","type":"journal-article","created":{"date-parts":[[2022,5,3]],"date-time":"2022-05-03T08:26:35Z","timestamp":1651566395000},"page":"5086","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":44,"title":["A General Use QSAR-ARX Model to Predict the Corrosion Inhibition Efficiency of Drugs in Terms of Quantum Mechanical Descriptors and Experimental Comparison for Lidocaine"],"prefix":"10.3390","volume":"23","author":[{"given":"Carlos","family":"Beltran-Perez","sequence":"first","affiliation":[{"name":"Tecnologico de Monterrey, Escuela de Ingenier\u00eda y Ciencias, Ave. Eugenio Garza Sada 2501, Monterrey 64849, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Andr\u00e9s A. A.","family":"Serrano","sequence":"additional","affiliation":[{"name":"Tecnologico de Monterrey, Escuela de Ingenier\u00eda y Ciencias, Ave. Eugenio Garza Sada 2501, Monterrey 64849, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Gilberto","family":"Sol\u00eds-Rosas","sequence":"additional","affiliation":[{"name":"Tecnologico de Monterrey, Escuela de Ingenier\u00eda y Ciencias, Ave. Eugenio Garza Sada 2501, Monterrey 64849, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Anatolio","family":"Mart\u00ednez-Jim\u00e9nez","sequence":"additional","affiliation":[{"name":"Departamento de Ciencias B\u00e1sicas, Divisi\u00f3n de CBI (Ciencias B\u00e1sicas e Ingenier\u00eda), Universidad Aut\u00f3noma Metropolitana, Unidad Azcapotzalco, \u00c1rea de F\u00edsica At\u00f3mica Molecular Aplicada, San Pablo 180, Ciudad de M\u00e9xico 02200, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1983-2806","authenticated-orcid":false,"given":"Ricardo","family":"Orozco-Cruz","sequence":"additional","affiliation":[{"name":"Unidad Anticorrosi\u00f3n, Instituto de Ingenier\u00eda, Universidad Veracruzana, Boca del R\u00edo 94292, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Araceli","family":"Espinoza-V\u00e1zquez","sequence":"additional","affiliation":[{"name":"Unidad Anticorrosi\u00f3n, Instituto de Ingenier\u00eda, Universidad Veracruzana, Boca del R\u00edo 94292, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7992-3718","authenticated-orcid":false,"given":"Alan","family":"Miralrio","sequence":"additional","affiliation":[{"name":"Tecnologico de Monterrey, Escuela de Ingenier\u00eda y Ciencias, Ave. Eugenio Garza Sada 2501, Monterrey 64849, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2022,5,3]]},"reference":[{"key":"ref_1","unstructured":"(2021). 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