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Discovery of Novel DUSP4 Inhibitors through the Virtual Screening with Docking Simulations
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  • Discovery of Novel DUSP4 Inhibitors through the Virtual Screening with Docking Simulations
  • Discovery of Novel DUSP4 Inhibitors through the Virtual Screening with Docking Simulations
저자명
Park. Hwangseo,Jeon. Tae Jin,Chien. Pham Ngoc,Park. So Ya,Oh. Sung Min,Kim. Seung Jun,Ryu. Seong Eon
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2014년|35권 9호|pp.2655-2659 (5 pages)
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대한화학회
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정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
서지반출

기타언어초록

Dual specificity protein phosphatase 4 (DUSP4) has been considered a promising target for the development of therapeutics for various human cancers. Here, we report the first example for a successful application of the structure-based virtual screening to identify the novel small-molecule DUSP4 inhibitors. As a consequence of the virtual screening with the modified scoring function to include an effective molecular solvation free energy term, five micromolar DUSP4 inhibitors are found with the associated $IC_{50}$ values ranging from 3.5 to $10.8{mu}M$. Because these newly identified inhibitors were also screened for having desirable physicochemical properties as a drug candidate, they may serve as a starting point of the structure-activity relationship study to optimize the medical efficacy. Structural features relevant to the stabilization of the new inhibitors in the active site of DUSP4 are discussed in detail.