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Tailored Parameterization of the LIE Method for Calculating the Binding Free Energy of Vps34-Inhibitor Complexes

dc.contributor.authorValdés-Tresanco M.S
dc.contributor.authorValdés-Tresanco M.E
dc.contributor.authorRubio-Carrasquilla M
dc.contributor.authorValiente P.A
dc.contributor.authorMoreno E.
dc.date.accessioned2022-09-14T14:34:10Z
dc.date.available2022-09-14T14:34:10Z
dc.date.created2021
dc.identifier.issn24701343
dc.identifier.urihttp://hdl.handle.net/11407/7589
dc.descriptionVps34 is the only isoform of the PI3K family in fungi, making this protein an attractive target to develop new treatments against pathogenic fungi. The high structural similarity between the active sites of the human and fungal Vps34 makes repurposing of human Vps34 inhibitors an appealing strategy. Nonetheless, while some of the cross-reactive inhibitors might have the potential to treat fungal infections, a safer approach to prevent undesired side effects would be to identify molecules that specifically inhibit the fungal Vps34. This study presents the parameterization of four LIE models for estimating the binding free energy of Vps34-inhibitor complexes. Two models are parameterized using a multiparametric linear regression leaving one or more free parameters, while the other two are based on the LIE-D model. All of the models show good predictive capacity (R2 > 0.7, r > 0.85) and a low mean absolute error (MAE < 0.71 kcal/mol). The current study highlights the advantages of LIE-D-derived models when predicting the weight of the different contributions to the binding free energy. It is expected that this study will provide researchers with a valuable tool to identify new Vps34 inhibitors for relevant applications such as cancer treatment and the development of new antimicrobial agents. ©eng
dc.language.isoeng
dc.publisherAmerican Chemical Society
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85118902527&doi=10.1021%2facsomega.1c03582&partnerID=40&md5=cff6b73d0fe2efb4f4b8dce4627c1f56
dc.sourceACS Omega
dc.titleTailored Parameterization of the LIE Method for Calculating the Binding Free Energy of Vps34-Inhibitor Complexes
dc.typeArticle
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.publisher.programCiencias Básicas
dc.type.spaArtículo
dc.identifier.doi10.1021/acsomega.1c03582
dc.publisher.facultyFacultad de Ciencias Básicas
dc.affiliationValdés-Tresanco, M.S., Faculty of Basic Sciences, University of Medellin, Medellin, 050026, Colombia
dc.affiliationValdés-Tresanco, M.E., Biological Sciences, University of Calgary, 2500 University Drive NW, Calgary, AB T2N 1N4, Canada
dc.affiliationRubio-Carrasquilla, M., Faculty of Basic Sciences, University of Medellin, Medellin, 050026, Colombia, Grupo de Micología Médica y Experimental, Corporación Para Investigaciones Biológicas (CIB), Medellin, 050034, Colombia
dc.affiliationValiente, P.A., Faculty of Medicine, Donnelly Centre for Cellular and Biomolecular Research, University of Toronto, 160 College Street, Toronto, ON M5S 3E2, Canada, Center of Protein Studies, Faculty of Biology, University of Havana, La Habana, 10400, Cuba
dc.affiliationMoreno, E., Faculty of Basic Sciences, University of Medellin, Medellin, 050026, Colombia
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