Next Article in Journal
Extraction Optimization, Purification and Physicochemical Properties of Polysaccharides from Gynura medica
Previous Article in Journal
Preparation of Pd-Loaded Hierarchical FAU Membranes and Testing in Acetophenone Hydrogenation
Article Menu
Issue 4 (April) cover image

Export Article

Open AccessArticle
Molecules 2016, 21(4), 396; doi:10.3390/molecules21040396

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

1
Jiangsu Key Laboratory of New Drug Research and Clinical Pharmacy, Xuzhou Medical College, Xuzhou 221004, Jiangsu, China
2
Jiangsu Center for the Collaboration and Innovation of Cancer Biotherapy, Xuzhou Medical College, Xuzhou 221004, Jiangsu, China
*
Author to whom correspondence should be addressed.
Academic Editor: Derek J. McPhee
Received: 1 February 2016 / Revised: 17 March 2016 / Accepted: 21 March 2016 / Published: 23 March 2016
(This article belongs to the Section Medicinal Chemistry)
View Full-Text   |   Download PDF [1284 KB, uploaded 23 March 2016]   |  

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. View Full-Text
Keywords: high-throughput virtual screening; human peptide deformylase; vanillin N-hydroxyacetamide; anticancer high-throughput virtual screening; human peptide deformylase; vanillin N-hydroxyacetamide; anticancer
Figures

Figure 1

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

MDPI and ACS Style

Gao, J.; Wang, T.; Qiu, S.; Zhu, Y.; Liang, L.; Zheng, Y. Structure-Based Drug Design of Small Molecule Peptide Deformylase Inhibitors to Treat Cancer. Molecules 2016, 21, 396.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]

Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top