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dc.contributor.authorArafet Cruz, Kemel
dc.contributor.authorGonzález, Florenci
dc.contributor.authorMoliner, Vicent
dc.date.accessioned2020-04-17T07:40:00Z
dc.date.available2020-04-17T07:40:00Z
dc.date.issued2020-02-11
dc.identifier.issn0947-6539
dc.identifier.issn1521-3765
dc.identifier.urihttp://hdl.handle.net/10234/187507
dc.description.abstractIn this work a computational study of the mechanism of inhibition of cruzain, rhodesain, and cathepsin L cysteine proteases by the dipeptidyl nitroalkene Cbz‐Phe‐Ala‐CH=CH‐NO2 has been carried out by means of molecular dynamics simulations with hybrid QM/MM potentials. The free‐energy surfaces confirmed that the inhibition takes place by the formation of a covalent bond between the protein and the β‐carbon atom of the inhibitor. According to the results, the tested inhibitor should be a much more efficient inhibitor of cruzain than of rhodesain, and little activity would be expected against cathepsin L, in total correspondence with the available experimental data. The origin of these differences may lie in the different stabilizing electrostatic interactions established between the inhibitor and the residues of the active site and S2 pocket of these enzymes. These results may be useful for the rational design of new dipeptidyl nitroalkenes with higher and more selective inhibitory activity against cysteine proteases.ca_CA
dc.format.extent11 p.ca_CA
dc.language.isoengca_CA
dc.publisherWileyca_CA
dc.relation.isPartOfChemistry–A European Journal, 2020, vol. 26, no 9ca_CA
dc.rightsCopyright © John Wiley & Sons, Inc.ca_CA
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/*
dc.subjectenzymesca_CA
dc.subjectinhibitorsca_CA
dc.subjectnitroalkenesca_CA
dc.subjectquantum mechanics/molecular mechanicsca_CA
dc.subjectreaction mechanismsca_CA
dc.titleQuantum Mechanics/Molecular Mechanics Studies of the Mechanism of Cysteine Proteases Inhibition by Dipeptidyl Nitroalkenesca_CA
dc.typeinfo:eu-repo/semantics/articleca_CA
dc.identifier.doihttps://doi.org/10.1002/chem.201904513
dc.relation.projectIDMinisterio de Ciencia, Innovación y Universidades. Grant Number: PGC2018-094852-B-C21; Universitat Jaume I. Grant Numbers: UJI·B2017-31, UJI·B2018-41, POSDOC-A/2018/30; Generalitat Valenciana. Grant Number: AICO/2019/195ca_CA
dc.rights.accessRightsinfo:eu-repo/semantics/restrictedAccessca_CA
dc.relation.publisherVersionhttps://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201904513ca_CA
dc.type.versioninfo:eu-repo/semantics/publishedVersionca_CA


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