2. Academic Validation
  3. Structure-Based Drug Design of Small Molecule Peptide Deformylase Inhibitors to Treat Cancer

Structure-Based Drug Design of Small Molecule Peptide Deformylase Inhibitors to Treat Cancer

  • Molecules. 2016 Mar 23;21(4):396. doi: 10.3390/molecules21040396.
Jian Gao 1 2,  Tao Wang 3,  Shengzhi Qiu 4,  Yasheng Zhu 5,  Li Liang 6,  Youguang Zheng 7
Affiliations

Affiliations

  • 1 Jiangsu Key Laboratory of New Drug Research and Clinical Pharmacy, Xuzhou Medical College, Xuzhou 221004, Jiangsu, China. gaojian@xzmc.edu.cn.
  • 2 Jiangsu Center for the Collaboration and Innovation of Cancer Biotherapy, Xuzhou Medical College, Xuzhou 221004, Jiangsu, China. gaojian@xzmc.edu.cn.
  • 3 Jiangsu Key Laboratory of New Drug Research and Clinical Pharmacy, Xuzhou Medical College, Xuzhou 221004, Jiangsu, China. lswangtao@163.com.
  • 4 Jiangsu Key Laboratory of New Drug Research and Clinical Pharmacy, Xuzhou Medical College, Xuzhou 221004, Jiangsu, China. neoevens@hotmail.com.
  • 5 Jiangsu Key Laboratory of New Drug Research and Clinical Pharmacy, Xuzhou Medical College, Xuzhou 221004, Jiangsu, China. 18151865223@163.com.
  • 6 Jiangsu Key Laboratory of New Drug Research and Clinical Pharmacy, Xuzhou Medical College, Xuzhou 221004, Jiangsu, China. 18852143485@163.com.
  • 7 Jiangsu Key Laboratory of New Drug Research and Clinical Pharmacy, Xuzhou Medical College, Xuzhou 221004, Jiangsu, China. zhengyouguang@xzmc.edu.cn.
PMID: 27023495 DOI: 10.3390/molecules21040396
Abstract

Human peptide deformylase (HsPDF) is an important target for Anticancer drug discovery. In view of the limited HsPDF, inhibitors were reported, and high-throughput virtual screening (HTVS) studies based on HsPDF for developing new PDF inhibitors remain to be reported. We reported here on diverse small molecule inhibitors with excellent Anticancer activities designed based on HTVS and molecular docking studies using the crystal structure of HsPDF. The compound M7594_0037 exhibited potent Anticancer activities against HeLa, A549 and MCF-7 cell lines with IC50s of 35.26, 29.63 and 24.63 μM, respectively. Molecular docking studies suggested that M7594_0037 and its three derivatives could interact with HsPDF by several conserved hydrogen bonds. Moreover, the pharmacokinetic and toxicity properties of M7594_0037 and its derivatives were predicted using the OSIRIS property explorer. Thus, M7594_0037 and its derivatives might represent a promising scaffold for the further development of novel Anticancer drugs.

Keywords

anticancer; high-throughput virtual screening; human peptide deformylase; vanillin N-hydroxyacetamide.

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