Curcumin Allosterically Inhibits the Dengue NS2B-NS3 Protease by Disrupting Its Active Conformation.
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ABSTRACT:
SUBMITTER: Lim L
PROVIDER: S-EPMC7557217 | biostudies-literature | 2020 Oct
REPOSITORIES: biostudies-literature
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Curcumin Allosterically Inhibits the Dengue NS2B-NS3 Protease by Disrupting Its Active Conformation.
Lim Liangzhong L Dang Mei M Roy Amrita A Kang Jian J Song Jianxing J
ACS omega 20200929 40
Flaviviruses including dengue virus and Zika virus encode a unique two-component NS2B-NS3 protease essential for maturation/infectivity, thus representing a key target for designing antiflavivirus drugs. Here, for the first time, by NMR and molecular docking, we reveal that curcumin allosterically inhibits the dengue protease by binding to a cavity with no overlap with the active site. Further molecular dynamics simulations decode that the binding of curcumin leads to unfolding/displacing the ch ...[more]
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