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Molecules 2017, 22(11), 1967;

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

School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China
Medicinal College, Guangxi University, Nanning 530004, China
State Key Laboratory for Chemistry and Molecular Engineering of Medicinal Resources, Guangxi Normal University; Guilin 541000, China
College of Pharmacy, Guangxi University of Chinese Medicine, Nanning 530004, China
Department of Chemistry, Sarhad University of Science & Information Technology, Peshawar, Khyber Pakhtunkhwa 25120, Pakistan
These authors have contributed equally.
Authors to whom correspondence should be addressed.
Received: 30 September 2017 / Revised: 9 November 2017 / Accepted: 13 November 2017 / Published: 14 November 2017
(This article belongs to the Section Medicinal Chemistry)
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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. View Full-Text
Keywords: sophoridine; chalcone; derivatives; anticancer activity; molecular docking sophoridine; chalcone; derivatives; anticancer activity; molecular docking

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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).

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Xu, Y.; Wu, L.; Dai, H.; Gao, M.; Ur Rashid, H.; Wang, H.; Xie, P.; Liu, X.; Jiang, J.; Wang, L. Novel α, β-Unsaturated Sophoridinic Derivatives: Design, Synthesis, Molecular Docking and Anti-Cancer Activities. Molecules 2017, 22, 1967.

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