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Novel Competitive, Nonpeptidic, SARS-CoV-2 Mpro Inhibitors with Improved Solubility

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dc.contributor.authorSahin, Zafer
dc.contributor.authorRivera, Mario
dc.contributor.authorYang, Yanli
dc.contributor.authorLiu, Ken
dc.contributor.authorSahin, Goknil P. C.
dc.contributor.authorBacsa, John
dc.contributor.authorPelly, Stephen C.
dc.contributor.authorLiotta, Dennis C.
dc.date.accessioned2026-11-05T11:07:47Z
dc.date.issued2026
dc.description.abstractIn continuation of our previous work wherein we described novel, nonpeptidic competitive inhibitors of the SARS-CoV-2 main protease, we here describe our efforts to improve upon these compounds by improving water solubility and metabolic stability. As predicted by FEP+ solubility studies, disrupting the coplanar arrangement of the aromatic rings led to significantly improved compound aqueous solubility, unfortunately with an unacceptable loss in potency. Attempts to improve compound metabolic stability by avoiding aromatic moieties occupying the S4 pocket, while retaining compound potency by modification of the pyridyl ring occupying the S1 pocket, were also investigated.
dc.description.issue5
dc.description.pages1132-1137
dc.description.sponsorshipResearch reported in this publication was supported in part by the Emory initiative, Biological Discovery through Chemical Innovation (BDCI). The content is solely the responsibility of the authors and does not necessarily represent the official views of Emory University or the BDCI. The research reported in this publication was also supported in part by Project 1 of the AC/DC (U19 AI171403).
dc.description.volume17
dc.identifier.doi10.1021/acsmedchemlett.6c00041
dc.identifier.issn1948-5875
dc.identifier.urihttps://doi.org/10.1021/acsmedchemlett.6c00041
dc.identifier.urihttps://openaccess.acibadem.edu.tr/handle/11443/11483
dc.identifier.wosWOS:001758431800001
dc.language.isoen
dc.publisherAMER CHEMICAL SOC
dc.relation.fundingEmory initiative, Biological Discovery through Chemical Innovation (BDCI)
dc.relation.fundingProject 1 of the AC/DC
dc.relation.fundingEmory initiative, Biological Discovery through Chemical Innovation (BDCI) [U19 AI171403]
dc.relation.fundingProject 1 of the AC/DC [U19 AI171403]
dc.relation.hasversion10.1021/acsmedchemlett.6c00041
dc.relation.ispartofACS MEDICINAL CHEMISTRY LETTERS
dc.subjectSARS-CoV-2
dc.subjectCOVID-19
dc.subjectmain protease
dc.subjectFEP plus
dc.subjectChemistry, Medicinal
dc.subjectPharmacology & Pharmacy
dc.titleNovel Competitive, Nonpeptidic, SARS-CoV-2 Mpro Inhibitors with Improved Solubility
dc.typeArticle
oaire.citation.editionScience Citation Index Expanded (SCI-EXPANDED)
oaire.citation.endPage1137
oaire.citation.issue5
oaire.citation.startPage1132
oaire.citation.volume17
person.identifier.ridAAB-8461-2019

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