AI Article Synopsis
- The chikungunya virus (CHIKV) envelope glycoproteins are critical targets for developing anti-CHIKV drugs because they play key roles in how the virus attaches and enters host cells.
- Using crystal structures of both immature and mature forms of these glycoproteins, researchers conducted virtual screenings with a chemical library to find new binding sites and potential drug compounds.
- New binding pockets were discovered alongside previous findings, and specific residues like Gly91 and His230 were highlighted as important for the virus's fusion process with host cells.
Article Abstract
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.
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| http://dx.doi.org/10.1007/s12539-016-0209-0 | DOI Listing |
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