In Silico Analysis of Homologous Heterodimers of Cruzipain-Chagasin from Structural Models Built by Homology

Simple item page
AudienciaPúblico en generales_ES
CoberturaMéxicoes_ES
Fecha de ingreso2026-09-15T00:30:08Z
Fecha de publicación2019-01-01
ResumenThe present study gives an overview of the binding energetics of the homologous heterodimers of cruzipain−chagasin based on the binding energy (ΔGb) prediction obtained with FoldX. This analysis involves a total of 70 homologous models of the cruzipain−chagasin complex which were constructed by homology from the combinatory variation of nine papain-like cysteine peptidase structures and seven cysteine protease inhibitor structures (as chagasin-like and cystatin-like inhibitors). Only 32 systems have been evaluated experimentally, ΔGbexperimental values previously reported. Therefore, the result of the multiple analysis in terms of the thermodynamic parameters, are shown as relative energy |ΔΔG| = |ΔGbfrom FoldX − ΔGbexperimental|. Nine models were identified that recorded |ΔΔG| < 1.3, five models to 2.8 > |ΔΔG| > 1.3 and the other 18 models, values of |ΔΔG| > 2.8. The energetic analysis of the contribution of ΔH and ΔS to ΔGb to the 14-molecular model presents a ΔGb mostly ΔH-driven at neutral pH and at an ionic strength (I) of 0.15 M. The dependence of ΔGb(I,pH) at 298 K to the cruzipain−chagasin complex predicts a linear dependence of ΔGb(I). The computational protocol allowed the identification and prediction of thermodynamics binding energy parameters for cruzipain−chagasin-like heterodimers.es_ES
Doihttps://doi.org/10.3390/ijms20061320es_ES
URIhttps://riuat.uat.edu.mx/handle/123456789/2095
Idiomaeses_ES
EditorialMDPI AGes_ES
RelaciónInternational Journal of Molecular Scienceses_ES
URL relacionadohttps://doi.org/10.3390/ijms20061320es_ES
DerechosAcceso abierto (Metadatos de producción científica)es_ES
Licenciahttp://purl.org/coar/access_right/c_abf2es_ES
FuenteInternational Journal of Molecular Sciences
TítuloIn Silico Analysis of Homologous Heterodimers of Cruzipain-Chagasin from Structural Models Built by Homologyes_ES
TipoArtículoes_ES
ArbitradoHa sido Arbitradoes_ES
AutorReyes-Espinosa, Francisco
AutorJuárez-Saldivar, Alfredo
AutorPalos, Isidro
AutorHerrera-Mayorga, Verónica
AutorGarcía-Pérez, Carlos
AutorRivera, Gildardo
AutorReyes-Espinosa, Franciscoes_ES
AutorJuárez-Saldivar, Alfredoes_ES
AutorPalos, Isidroes_ES
AutorHerrera-Mayorga, Verónicaes_ES
AutorGarcía-Pérez, Carloses_ES
AutorRivera, Gildardoes_ES
InstituciónUniversidad Autónoma de Tamaulipas
InstituciónUniversidad Autónoma de Tamaulipases_ES
Número6es_ES
Rango de páginas1320es_ES
URL relacionadahttps://doi.org/10.3390/ijms20061320
Tipo de artículoIndexado
Tipo de artículoIndexadoes_ES
Volumen20es_ES

Files

Collections

Documentación Cientifica