Structural Studies on an Anti-Angiogenic Peptide Using Molecular Modeling.

ABSTRACT:

Background

Development of VEGF antagonists, which inhibit its interaction with the receptors, is a widely used strategy for the inhibition of angiogenesis and tumor growth.

Objectives

In the present study, a VEGFR-1 antagonistic peptide was designed and its potential for binding to VEGFR-1 and VEGFR-2 was evaluated by theoretical studies.

Materials and methods

Based on the X-ray structure of VEGF-B/VEGFR-1 D2 (PDB ID: 2XAC), an antagonistic peptide (known as VGB1) was designed, and its model structure was constructed using homology modeling in the MODELLER, version 9.16. The validity of the modeled structures was estimated employing several web tools. Finally, one model was chosen and molecular dynamics (MD) simulation was applied using the GROMACS package, version 5.

SUBMITTER: Assareh E 

PROVIDER: S-EPMC8148638 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature