Molecular mechanism of binding between a therapeutic RNA aptamer and its protein target VEGF: A molecular dynamics study.
J Comput Chem
; 44(11): 1129-1137, 2023 04 30.
Article
en En
| MEDLINE
| ID: mdl-36625560
ABSTRACT
Macugen is a therapeutic RNA aptamer against vascular endothelial growth factor (VEGF)-165, the VEGF isoform primarily responsible for angiogenesis. It has been reported that Macugen inhibits angiogenesis by specifically binding to the heparin binding domain (HBD) of VEGF165. The mechanism of the molecular recognition between HBD and Macugen is investigated here using all-atom molecular dynamics simulations. We find that Macugen recognizes HBD by an induced-fit mechanism with major conformational changes in Macugen and almost no changes in the structure of HBD, whereas HBD recognizes Macugen by a conformational selection mechanism.
Palabras clave
Texto completo:
1
Base de datos:
MEDLINE
Asunto principal:
Factor A de Crecimiento Endotelial Vascular
/
Aptámeros de Nucleótidos
Tipo de estudio:
Prognostic_studies
Idioma:
En
Revista:
J Comput Chem
Asunto de la revista:
QUIMICA
Año:
2023
Tipo del documento:
Article