(0-t)、AUC(0-∞)增大,且具有顯著性差異(P<0.05);CLz/F顯著降低(P<0.05);Cmax升高,tmax、MRT延長,t1/2縮短。結(jié)論 從理論上證實(shí)了添加表面活性劑可以對藥物分子在膠束溶液中增溶,以期為該類體系的實(shí)驗(yàn)研究提供理論依據(jù)。從實(shí)驗(yàn)角度證實(shí)了加入SDS可以提高DF3G體內(nèi)生物利用度。;Objective To explore the solubilization of DF3G in SDS micelle by molecular dynamics software. To determine the concentration in rat plasma by HPLC-MS/MS of DF3G, and to study the pharmacokinetics of DF3G and SDS-DF3G in rats. Methods Molecular dynamics simulation by GROMACS and Grom OS 54A7 combined atomic force field for DF3G and SDS. Rats were divided into DF3G (60 mg/kg), SDS-DF3G (60 mg/kg) groups. Blood samples were collected from inner canthus at 0.25, 0.50, 0.75, 1.00, 1.50, 2.00, 4.00, 6.00, 8.00, 10.00, 24.00, 30.00 h. Samples were treated, and the concentrations of DF3G were determined by HPLC-MS/MS. The pharmacokinetic parameters were calculated by DAS 2.0 Software. Results Molecular dynamics simulation showed that the benzene ring structure penetrates into the carbon chains of SDS, and the hydrophilic-OH groups of glucopyranoside formed two hydrogen-bond (H-bond) with oxygen atoms of the two SDS molecules respectively to form a better hydrophilic effect. Compared to DF3G group, AUC(0-t) and AUC(0-∞) of SDS-DF3G group increased, and had significant difference (P<0.05); CLZ/F was significantly decreased (P<0.05); Cmax was increased, tmax and MRT were prolonged, t1/2 was shortened. Conlusion This work provided one convincing evidence that adding certain surfactants in water could effectively release the solubilization of some drugs, and thus give one helpful guidance for those corresponding experimental studies accordingly. The addition of SDS has the effect of increasing the absorption of DF3G in vivo."/>

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首頁 > 過刊瀏覽>2021年第44卷第1期 >2021,44(1):25-30. DOI:10.7501/j.issn.1674-6376.2021.01.004
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基于分子動力學(xué)的十二烷基硫酸鈉對黃酮醇糖苷增溶作用及對體內(nèi)藥動學(xué)的影響

Influence of SDS on DF3G solubilizing behavior by molecular dynamics simulation and pharmacokinetics in vivo

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