{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,26]],"date-time":"2026-04-26T07:45:13Z","timestamp":1777189513831,"version":"3.51.4"},"reference-count":86,"publisher":"MDPI AG","issue":"2","license":[{"start":{"date-parts":[[2023,2,14]],"date-time":"2023-02-14T00:00:00Z","timestamp":1676332800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Secretaria de Investigaci\u00f3n y Posgrado (SIP) del Instituto Polit\u00e9cnico Nacional","award":["20230833"],"award-info":[{"award-number":["20230833"]}]},{"name":"Secretaria de Investigaci\u00f3n y Posgrado (SIP) del Instituto Polit\u00e9cnico Nacional","award":["20230987"],"award-info":[{"award-number":["20230987"]}]},{"name":"Secretaria de Investigaci\u00f3n y Posgrado (SIP) del Instituto Polit\u00e9cnico Nacional","award":["20230991"],"award-info":[{"award-number":["20230991"]}]},{"name":"Secretaria de Investigaci\u00f3n y Posgrado (SIP) del Instituto Polit\u00e9cnico Nacional","award":["312807"],"award-info":[{"award-number":["312807"]}]},{"name":"Instituto Polit\u00e9cnico Nacional (IPN)","award":["20230833"],"award-info":[{"award-number":["20230833"]}]},{"name":"Instituto Polit\u00e9cnico Nacional (IPN)","award":["20230987"],"award-info":[{"award-number":["20230987"]}]},{"name":"Instituto Polit\u00e9cnico Nacional (IPN)","award":["20230991"],"award-info":[{"award-number":["20230991"]}]},{"name":"Instituto Polit\u00e9cnico Nacional (IPN)","award":["312807"],"award-info":[{"award-number":["312807"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Pharmaceuticals"],"abstract":"<jats:p>Recently the E protein of SARS-CoV-2 has become a very important target in the potential treatment of COVID-19 since it is known to regulate different stages of the viral cycle. There is biochemical evidence that E protein exists in two forms, as monomer and homopentamer. An in silico screening analysis was carried out employing 5852 ligands (from Zinc databases), and performing an ADMET analysis, remaining a set of 2155 compounds. Furthermore, docking analysis was performed on specific sites and different forms of the E protein. From this study we could identify that the following ligands showed the highest binding affinity: nilotinib, dutasteride, irinotecan, saquinavir and alectinib. We carried out some molecular dynamics simulations and free energy MM\u2013PBSA calculations of the protein\u2013ligand complexes (with the mentioned ligands). Of worthy interest is that saquinavir, nilotinib and alectinib are also considered as a promising multitarget ligand because it seems to inhibit three targets, which play an important role in the viral cycle. On the other side, saquinavir was shown to be able to bind to E protein both in its monomeric as well as pentameric forms. Finally, further experimental assays are needed to probe our hypothesis derived from in silico studies.<\/jats:p>","DOI":"10.3390\/ph16020296","type":"journal-article","created":{"date-parts":[[2023,2,15]],"date-time":"2023-02-15T02:01:10Z","timestamp":1676426470000},"page":"296","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["In Silico Screening of Drugs That Target Different Forms of E Protein for Potential Treatment of COVID-19"],"prefix":"10.3390","volume":"16","author":[{"given":"Gema Lizbeth","family":"Ram\u00edrez Salinas","sequence":"first","affiliation":[{"name":"Laboratorio de Dise\u00f1o y Desarrollo de Nuevos F\u00e1rmacos e Innovaci\u00f3n Biotecnol\u00f3gica (Laboratory for the Design and Development of New Drugs and Biotechnological Innovation), Escuela Superior de Medicina, Instituto Polit\u00e9cnico Nacional, M\u00e9xico City 11340, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Alejandro","family":"L\u00f3pez Rinc\u00f3n","sequence":"additional","affiliation":[{"name":"Utrecht Institute for Pharmaceutical Sciences, Division Pharmacology, Utrecht University, 3553 Utrecht, The Netherlands"},{"name":"Julius Center for Health Sciences and Primary Care, Department of Data Science, University Medical Center Utrecht, 3553 Utrecht, The Netherlands"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3630-5979","authenticated-orcid":false,"given":"Jazm\u00edn","family":"Garc\u00eda Machorro","sequence":"additional","affiliation":[{"name":"Laboratorio de Medicina de Conservaci\u00f3n, Escuela Superior de Medicina, Instituto Polit\u00e9cnico Nacional, M\u00e9xico City 11340, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4973-5265","authenticated-orcid":false,"given":"Jos\u00e9","family":"Correa Basurto","sequence":"additional","affiliation":[{"name":"Laboratorio de Dise\u00f1o y Desarrollo de Nuevos F\u00e1rmacos e Innovaci\u00f3n Biotecnol\u00f3gica (Laboratory for the Design and Development of New Drugs and Biotechnological Innovation), Escuela Superior de Medicina, Instituto Polit\u00e9cnico Nacional, M\u00e9xico City 11340, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6140-8953","authenticated-orcid":false,"given":"Marlet","family":"Mart\u00ednez Archundia","sequence":"additional","affiliation":[{"name":"Laboratorio de Dise\u00f1o y Desarrollo de Nuevos F\u00e1rmacos e Innovaci\u00f3n Biotecnol\u00f3gica (Laboratory for the Design and Development of New Drugs and Biotechnological Innovation), Escuela Superior de Medicina, Instituto Polit\u00e9cnico Nacional, M\u00e9xico City 11340, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2023,2,14]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"163","DOI":"10.1016\/bs.aivir.2018.01.001","article-title":"Hosts and Sources of Endemic Human Coronaviruses","volume":"100","author":"Corman","year":"2018","journal-title":"Adv. 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