α-Chymotrypsin catalyses the synthesis of methotrexate oligomers

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dc.commentsCEB53876por
dc.contributor.authorNoro, Jennifer Martinspor
dc.contributor.authorCastro, Tarsila Gabrielpor
dc.contributor.authorCavaco-Paulo, Arturpor
dc.contributor.authorSilva, Carlapor
dc.date.accessioned2020-09-22T15:04:50Z
dc.date.available2020-09-22T15:04:50Z
dc.date.issued2020-01-06
dc.date.updated2020-08-31T11:42:30Z
dc.description.abstractThe enzymatic synthesis of methotrexate (MTX) catalysed by ? -chymotrypsin was studied for the first time. The proteolytic enzyme displayed activity for the synthesis of MTX oligomers composed by 6 repeating units (DPavg?=?1.5). For longer oligomers, molecular dynamics simulations confirmed that as the oligomeric chain grows its accommodation in the enzymes active site is hindered, which is evidenced by a decrease of the binding energy associated. The full characterization of the oligomers produced was performed by nuclear magnetic resonance (NMR, 1H and 13C), matrix-assisted laser desorption/ionization-time of flight (MALDI-TOF), electrospray ionization (ESI) and differential scanning calorimetry (DSC).por
dc.description.publicationversioninfo:eu-repo/semantics/publishedVersion
dc.description.sponsorshipThis study was supported by the Portuguese Foundation for Science and Technology (FCT) under the scope of the strategic funding of UIDB/ 04469/2020 unit and BioTecNorte operation (NORTE-01-0145-FEDER- 000004) funded by European Regional Development Fund under the scope of Norte2020 - Programa Operacional Regional do Norte. The authors thanks to FCT for funding their scholarship: Jennifer Noro (SFRH/BD/121673/2016) and Carla Silva (SFRH/IF/00186/2015). Tarsila Castro thanks the senior position funded by the European Union through the European Regional Development Fund (ERDF) under the Competitiveness Operational Program (BioCell-NanoART=Novel Bio-inspired Cellular Nano-architectures, POC-A1.1.4-E-2015 nr. 30/ 01.09.2016). Access to computing resources funded by the Project “Search-ON2: Revitalization of HPC infrastructure of UMinho” (NORTE-07-0162-FEDER-000086), co-funded by the North Portugal Regional Operational Programme (ON.2 – O Novo Norte), under the National Strategic Reference Framework (NSRF), through the European Regional Development Fund (ERDF), is also gratefully acknowledged.por
dc.distributioninternationalpor
dc.identifier.citationJennifer Noro; Castro, T.; Cavaco-Paulo, Artur; Silva, Carla, -Chymotrypsin catalyses the synthesis of methotrexate oligomers. Process Biochemistry, 98, 193-201, 2020por
dc.identifier.doi10.1016/j.procbio.2020.08.004por
dc.identifier.eissn1873-3298por
dc.identifier.issn1359-5113por
dc.identifier.urihttps://hdl.handle.net/1822/67065
dc.language.isoengpor
dc.peerreviewedyespor
dc.publisherElsevierpor
dc.relation.publisherversionhttps://www.sciencedirect.com/science/article/pii/S1359511320305171por
dc.rightsopenAccesspor
dc.subjecta-chymotrypsinpor
dc.subjectMethotrexatepor
dc.subjectDimerspor
dc.subjectOligomerspor
dc.subject.wosScience & Technologypor
dc.titleα-Chymotrypsin catalyses the synthesis of methotrexate oligomerspor
dc.typearticle
dspace.entity.typePublicationen
oaire.citationEndPage201por
oaire.citationStartPage193por
oaire.citationVolume98por
sdum.journalProcess Biochemistrypor

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