- Design, synthesis, biological activities, and dynamic simulation study of novel thiourea derivatives with gibberellin activity towards Arabidopsis thaliana
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Computer-aided drug design has advanced by leaps and bounds, and has been widely used in various fields, and especially in the field of drug discovery. Although the crystal structure of the gibberellin (GA) receptor GID1A had been reported in previous studies, there is still a lack of designs of gibberellin functional analogue based GID1A. In the present study, a series of 30 thiourea derivatives were designed, synthesized and biologically assayed. The results suggested that the synthetic compounds had good GA-like activities. Furthermore, the structure-activity relationship of the synthetic compounds was discussed, and the dynamic simulation and docking study revealed the binding properties of the GID1A receptor and compounds Y1, Y11, and Y21.
- Yang, Zhikun,Wang, Jine,Tian, Hao,He, Yan,Duan, Hongxia,Duan, Liusheng,Tan, Weiming
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- Synthesis and structure-activity relationships of novel phenylcyanoguanidine derivatives as potassium channel openers
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3,5-Di-substituted phenylcyanoguanidine derivatives with halogen, cyano, and/or nitro groups at the 3- and 5-positions of the benzene ring exhibited very strong smooth muscle relaxation activity in vitro, as compared to pinacidil. Among them, N-(3-chloro-5-cyanophenyl)-N'-cyano-N''-tert- pentylguanidine (5s) showed 27-fold more potent activity than pinacidil, and exhibited a stronger and more lasting antihypertensive effect than pinacidil by oral administration to spontaneously hypertensive rats. We propose a new pharmacophore model in which the essential factors for binding to the potassium channel are an NH and a bulky alkyl group.
- Yoshiizumi, Kazuya,Ikeda, Shoji,Goto, Katsumi,Morita, Tominori,Nishimura, Noriyasu,Sukamoto, Takayuki,Yoshino, Kohichiro
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p. 2042 - 2050
(2007/10/03)
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