Journal
INTERDISCIPLINARY SCIENCES-COMPUTATIONAL LIFE SCIENCES
Volume 10, Issue 3, Pages 515-524Publisher
SPRINGER HEIDELBERG
DOI: 10.1007/s12539-016-0209-0
Keywords
Molecular docking; Virtual screening; Envelope glycoproteins; Chikungunya virus; Binding pockets; Hit compounds
Categories
Funding
- UOW-Vietnamese Government Scholarship (VIED-MOET)
- Australian Research Council Future Fellowship [FT110100034]
Ask authors/readers for more resources
The chikungunya virus (CHIKV) envelope glycoproteins are considered important potential targets for anti-CHIKV drug discovery due to their crucial roles in virus attachment and virus entry. In this study, using two available crystal structures of the immature and mature forms of envelope glycoproteins, virtual screenings based on blind dockings and focused dockings were carried out to identify potential binding pockets and hit compounds for the virus. The chemical library database of compounds, NCI Diversity Set II, was used in these docking studies. In addition to reproducing previously reported examples, new binding pockets were identified, e.g., Pocket 2 in the 3N40, and Pocket 2 and Pocket 3 in the 3N42. Convergences in conformational sampling in docking using AutoDock Vina were evaluated. An analysis of docking results was carried out to understand interactions of the envelope glycoproteins complexes. Some key residues for interactions, for example Gly91 and His230, are identified as possessing important roles in the fusion process.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available