Peptide-Ligand Binding Modeling of siRNA with Cell-Penetrating Peptides
Joint Authors
Tulp, Indrek
Langel, Ülo
García-Sosa, Alfonso T.
Langel, Kent
Source
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-7, 7 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-07-24
Country of Publication
Egypt
No. of Pages
7
Main Subjects
Abstract EN
The binding affinity of a series of cell-penetrating peptides (CPP) was modeled through docking and making use of the number of intermolecular hydrogen bonds, lipophilic contacts, and the number of sp3 molecular orbital hybridization carbons.
The new ranking of the peptides is consistent with the experimentally determined efficiency in the downregulation of luciferase activity, which includes the peptides’ ability to bind and deliver the siRNA into the cell.
The predicted structures of the complexes of peptides to siRNA were stable throughout 10 ns long, explicit water molecular dynamics simulations.
The stability and binding affinity of peptide-siRNA complexes was related to the sidechains and modifications of the CPPs, with the stearyl and quinoline groups improving affinity and stability.
The reranking of the peptides docked to siRNA, together with explicit water molecular dynamics simulations, appears to be well suited to describe and predict the interaction of CPPs with siRNA.
American Psychological Association (APA)
García-Sosa, Alfonso T.& Tulp, Indrek& Langel, Kent& Langel, Ülo. 2014. Peptide-Ligand Binding Modeling of siRNA with Cell-Penetrating Peptides. BioMed Research International،Vol. 2014, no. 2014, pp.1-7.
https://search.emarefa.net/detail/BIM-457926
Modern Language Association (MLA)
García-Sosa, Alfonso T.…[et al.]. Peptide-Ligand Binding Modeling of siRNA with Cell-Penetrating Peptides. BioMed Research International No. 2014 (2014), pp.1-7.
https://search.emarefa.net/detail/BIM-457926
American Medical Association (AMA)
García-Sosa, Alfonso T.& Tulp, Indrek& Langel, Kent& Langel, Ülo. Peptide-Ligand Binding Modeling of siRNA with Cell-Penetrating Peptides. BioMed Research International. 2014. Vol. 2014, no. 2014, pp.1-7.
https://search.emarefa.net/detail/BIM-457926
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-457926