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Molecules 2017, 22(11), 1967; doi:10.3390/molecules22111967

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

1
School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China
2
Medicinal College, Guangxi University, Nanning 530004, China
3
State Key Laboratory for Chemistry and Molecular Engineering of Medicinal Resources, Guangxi Normal University; Guilin 541000, China
4
College of Pharmacy, Guangxi University of Chinese Medicine, Nanning 530004, China
5
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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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. View Full-Text
Keywords: sophoridine; chalcone; derivatives; anticancer activity; molecular docking sophoridine; chalcone; derivatives; anticancer activity; molecular docking
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MDPI and ACS Style

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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