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Molecules 2015, 20(2), 2931-2948;

Inhibitory Effects of Neochamaejasmin B on P-Glycoprotein in MDCK-hMDR1 Cells and Molecular Docking of NCB Binding in P-Glycoprotein

Laboratory of Pharmaceutical Analysis and Drug Metabolism, Zhejiang Province Key Laboratory of Anti-Cancer Drug Research, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, China
Laboratory of Natural Medicine, School of Forestry and Bio-technology, Zhejiang A&F University, Lin'an 311300, China
The First Affiliated hospital, College of Medicine, Zhejiang University, 79 Qingchun Road, Hangzhou 310000, China
Authors to whom correspondence should be addressed.
Academic Editor: Derek J. McPhee
Received: 1 December 2014 / Accepted: 4 February 2015 / Published: 11 February 2015
(This article belongs to the Section Natural Products Chemistry)
Full-Text   |   PDF [3358 KB, uploaded 11 February 2015]   |  


Stellera chamaejasme L. (Thymelaeaceae) is widely distributed in Mongolia, Tibet and the northern parts of China. Its roots are commonly used as “Langdu”, which is embodied in the Pharmacopoeia of the P.R. China (2010) as a toxic Traditional Chinese Medicine. It is claimed to have antivirus, antitumor and antibacterial properties in China and other Asian countries. Studies were carried out to characterize the inhibition of neochamaejasmin B (NCB) on P-glycoprotein (P-gp, ABCB1, MDR1). Rhodamine-123 (R-123) transport and accumulation studies were performed in MDCK-hMDR1 cells. ABCB1 (MDR1) mRNA gene expression and P-gp protein expression were analyzed. Binding selectivity studies based on molecular docking were explored. R-123 transport and accumulation studies in MDCK-hMDR1 cells indicated that NCB inhibited the P-gp-mediated efflux in a concentration-dependent manner. RT-PCR and Western blot demonstrated that the P-gp expression was suppressed by NCB. To investigate the inhibition type of NCB on P-gp, Ki and Ki values were determined by double-reciprocal plots in R-123 accumulation studies. Since Ki was greater than Ki, the inhibition of NCB on P-gp was likely a mixed type of competitive and non-competitive inhibition. The results were confirmed by molecular docking in our current work. The docking data indicated that NCB had higher affinity to P-gp than to Lig1 ((S)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one). View Full-Text
Keywords: neochamaejasmin B; P-gp; inhibition; biflavonoid; molecular simulation; suppression neochamaejasmin B; P-gp; inhibition; biflavonoid; molecular simulation; suppression

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Pan, L.; Hu, H.; Wang, X.; Yu, L.; Jiang, H.; Chen, J.; Lou, Y.; Zeng, S. Inhibitory Effects of Neochamaejasmin B on P-Glycoprotein in MDCK-hMDR1 Cells and Molecular Docking of NCB Binding in P-Glycoprotein. Molecules 2015, 20, 2931-2948.

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