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- W3087713960 abstract "ABSTRACT Flaviviruses including DENV and ZIKV encode a unique two-component NS2B-NS3 protease essential for maturation/infectivity, thus representing a key target for designing anti-flavivirus 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 (MD) simulations decode that the binding of Curcumin leads to unfolding/displacing the characteristic β-hairpin of the C-terminal NS2B and consequently disrupting the closed (active) conformation of the protease. Our study identified a cavity most likely conserved in all flaviviral NS2B-NS3 proteases, which could thus serve as a therapeutic target for discovery/design of small molecule allosteric inhibitors. Moreover, as Curcumin has been used as a food additive for thousands of years in many counties, it can be directly utilized to fight the flaviviral infections and as a promising starting for further design of potent allosteric inhibitors." @default.
- W3087713960 created "2020-09-25" @default.
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- W3087713960 date "2020-09-21" @default.
- W3087713960 modified "2023-09-25" @default.
- W3087713960 title "Experimental and computational studies on molecular mechanism by which Curcumin allosterically inhibits Dengue protease" @default.
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- W3087713960 doi "https://doi.org/10.1101/2020.09.20.305664" @default.
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