Discovery of in silico hits targeting the nsP3 macro domain of chikungunya virus.

ABSTRACT: The recent emergence and re-emergence of alphaviruses, in particular the chikungunya virus (CHIKV), in numerous countries has invoked a worldwide threat to human health, while simultaneously generating an economic burden on affected countries. There are currently no vaccines or effective drugs available for the treatment of the CHIKV, and with few lead compounds reported, the vital medicinal chemistry is significantly more challenging. This study reports on the discovery of potential inhibitors for the nsP3 macro domain of CHIKV using molecular docking, virtual screening, and molecular dynamics simulations, as well as work done to evaluate and confirm the active site of nsP3. Virtual screening was carried out based on blind docking as well as focused docking, using the database of 1541 com

SUBMITTER: Nguyen PT 

PROVIDER: S-EPMC7088235 | biostudies-literature | 2014 May

REPOSITORIES: biostudies-literature