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Issue 6, 2013
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Discovery of novel inhibitors for human farnesyltransferase (hFTase) via structure-based virtual screening†

Xiaojuan Yu,‡a   Xue Zhao,‡a   Lili Zhu,a   Chuanxin Zou,a   Xiaofeng Liu,a   Zhenjiang Zhao,a   Jin Huang*a  and  Honglin Li*a  
Author affiliations

* Corresponding authors

a State Key Laboratory of Bioreactor Engineering, Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology, 130 Mei Long Road, Shanghai 200237, China
E-mail: huangjin@ecust.edu.cn, hlli@ecust.edu.cn
Fax: +86-21-64250213
Tel: +86-21-64250213

Abstract

In this study, 22 novel hFTase inhibitors containing 18 scaffolds were identified with IC50 values ranging from 0.0119 to 13.35 μM by structure-based virtual screening, and compounds 2, 7, 9, 10, 14 and 15 showed moderate antiproliferative activity against MCF-7 cells. In particular, compound 2 was the most promising lead compound with nanomolar activity against FTase and antiproliferative activity in the low micromolar range. Possible binding modes of the hit compounds were explored and their structure–activity relationships (SAR) were elucidated by molecular docking simulation. The hit compounds discovered in this work will provide novel scaffolds for further hit-to-lead optimization and lay the foundation for further development of therapeutic candidates for cancer treatments.

Graphical abstract: Discovery of novel inhibitors for human farnesyltransferase (hFTase) via structure-based virtual screening

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Article information

https://doi.org/10.1039/C3MD00058C
Submitted
21 Feb 2013
Accepted
10 Apr 2013
First published
10 Apr 2013
Med. Chem. Commun., 2013,4, 962-971
Article type
Concise Article
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Discovery of novel inhibitors for human farnesyltransferase (hFTase) via structure-based virtual screening

X. Yu, X. Zhao, L. Zhu, C. Zou, X. Liu, Z. Zhao, J. Huang and H. Li, Med. Chem. Commun., 2013, 4, 962
DOI: 10.1039/C3MD00058C

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