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Novel α, β-Unsaturated Sophoridinic Derivatives: Design, Synthesis, Molecular Docking and Anti-Cancer Activities

Novel α, β-Unsaturated Sophoridinic Derivatives: Design, Synthesis, Molecular Docking and Anti-Cancer Activities

Authors :
Yiming Xu
Lichuan Wu
Hang Dai
Mingyan Gao
Haroon Ur Rashid
Haodong Wang
Peng Xie
Xu Liu
Jun Jiang
Lisheng Wang
Source :
Molecules, Vol 22, Iss 11, p 1967 (2017)
Publication Year :
2017
Publisher :
MDPI AG, 2017.

Abstract

Using sophoridine 1 and chalcone 3 as the lead compounds, a series of novel α, β-unsaturated sophoridinic derivatives were designed, synthesized, and evaluated for their in vitro cytotoxicity. Structure-activity relationship (SAR) analysis indicated that introduction of α, β-unsaturated ketone moiety and heterocyclic group might significantly enhance anticancer activity. Among the compounds, 2f and 2m exhibited potential effects against HepG-2 and CNE-2 human cancer cell lines. Furthermore, molecular docking studies were performed to understand possible docking sites of the molecules on the target proteins and the mode of binding. This work provides a theoretical basis for structural optimizations and exploring anticancer pathways of this kind of compound.

Details

Language :
English
ISSN :
14203049
Volume :
22
Issue :
11
Database :
Directory of Open Access Journals
Journal :
Molecules
Publication Type :
Academic Journal
Accession number :
edsdoj.1dde995f48fd453da6916b83005c6d11
Document Type :
article
Full Text :
https://doi.org/10.3390/molecules22111967