Artificial intelligence-based identification of octenidine as a Bcl-xL inhibitor

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dc.contributor.authorAnh Thi Ngoc Buiko
dc.contributor.authorSon, Hyojinko
dc.contributor.authorPark, Seulkiko
dc.contributor.authorOh, Soheeko
dc.contributor.authorKim, Jin-Sikko
dc.contributor.authorCho, Jin Hwako
dc.contributor.authorHwang, Hye-Jinko
dc.contributor.authorKim, Jeong-Hoonko
dc.contributor.authorYi, Gwan-Suko
dc.contributor.authorChi, Seung-Wookko
dc.date.accessioned2021-12-23T06:40:09Z-
dc.date.available2021-12-23T06:40:09Z-
dc.date.created2021-12-23-
dc.date.created2021-12-23-
dc.date.created2021-12-23-
dc.date.issued2022-01-
dc.identifier.citationBIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS, v.588, pp.97 - 103-
dc.identifier.issn0006-291X-
dc.identifier.urihttp://hdl.handle.net/10203/290956-
dc.description.abstractApoptosis plays an essential role in maintaining cellular homeostasis and preventing cancer progression. Bcl-xL, an anti-apoptotic protein, is an important modulator of the mitochondrial apoptosis pathway and is a promising target for anticancer therapy. In this study, we identified octenidine as a novel Bcl-xL inhibitor through structural feature-based deep learning and molecular docking from a library of approved drugs. The NMR experiments demonstrated that octenidine binds to the Bcl-2 homology 3 (BH3) domain-binding hydrophobic region that consists of the BH1, BH2, and BH3 domains in Bcl-xL. A structural model of the Bcl-xL/octenidine complex revealed that octenidine binds to Bcl-xL in a similar manner to that of the well-known Bcl-2 family protein antagonist ABT-737. Using the NanoBiT protein–protein interaction system, we confirmed that the interaction between Bcl-xL and Bak-BH3 domains within cells was inhibited by octenidine. Furthermore, octenidine inhibited the proliferation of MCF-7 breast and H1299 lung cancer cells by promoting apoptosis. Taken together, our results shed light on a novel mechanism in which octenidine directly targets anti-apoptotic Bcl-xL to trigger mitochondrial apoptosis in cancer cells.-
dc.languageEnglish-
dc.publisherACADEMIC PRESS INC ELSEVIER SCIENCE-
dc.titleArtificial intelligence-based identification of octenidine as a Bcl-xL inhibitor-
dc.typeArticle-
dc.identifier.wosid000735880700013-
dc.identifier.scopusid2-s2.0-85121537079-
dc.type.rimsART-
dc.citation.volume588-
dc.citation.beginningpage97-
dc.citation.endingpage103-
dc.citation.publicationnameBIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS-
dc.identifier.doi10.1016/j.bbrc.2021.12.061-
dc.contributor.localauthorYi, Gwan-Su-
dc.contributor.nonIdAuthorAnh Thi Ngoc Bui-
dc.contributor.nonIdAuthorPark, Seulki-
dc.contributor.nonIdAuthorOh, Sohee-
dc.contributor.nonIdAuthorKim, Jin-Sik-
dc.contributor.nonIdAuthorCho, Jin Hwa-
dc.contributor.nonIdAuthorHwang, Hye-Jin-
dc.contributor.nonIdAuthorKim, Jeong-Hoon-
dc.contributor.nonIdAuthorChi, Seung-Wook-
dc.description.isOpenAccessN-
dc.type.journalArticleArticle-
dc.subject.keywordAuthorBcl-xLArti ficial intelligence-based screeningOctenidineAnti-cancer effectNMR spectroscopy-
dc.subject.keywordPlusFAMILY PROTEINSAPOPTOSISBCL-X(L)ABT-737CANCERDOMAININDUCE-
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