本文選題：反相高效液相色譜　切入點：搖瓶法　出處：《色譜》2017年04期

【摘要】：構(gòu)建了定量結(jié)構(gòu)-保留關(guān)系(QSRR)測定馬兜鈴酸A、馬兜鈴酸B、馬兜鈴內(nèi)酰胺及白黎蘆醇的正辛醇-水分配系數(shù)(K_(ow))。采用反相高效液相色譜(RP-HPLC)法,以甲醇-水為流動相,以16種已知K_(ow)值的酸性和中性苯系物為模型化合物,以保留時間兩點校正法(DP-RTC)校正保留時間,并由Snyder-Soczewinski方程得100%水相保留因子k_w,建立了表觀正辛醇-水分配系數(shù)K_(ow)″與k_w的定量關(guān)系(QSRR模型),并對模型進(jìn)行了內(nèi)、外部驗證。結(jié)果顯示,不同pH下的QSRR模型線性相關(guān)性良好(相關(guān)系數(shù)R~2為0.980~0.987),內(nèi)部驗證(交叉驗證相關(guān)系數(shù)R_(cv)~2為0.982~0.988)和外部驗證結(jié)果(6種驗證化合物的相對誤差RE為0.6%~10.9%)令人滿意。將建立的QSRR模型應(yīng)用于中藥中4種潛在肝腎毒性化合物的K_(ow)測定,并與軟件計算值、搖瓶法(SFM)實驗值比較,結(jié)果顯示該方法準(zhǔn)確性更高,且簡單快捷。該文提出的采用中性及酸性苯系物建立QSRR模型,通過對結(jié)構(gòu)與性質(zhì)相似的中藥材組分進(jìn)行RP-HPLC分析,得到各待測組分的保留時間即可獲得其K_(ow)值的簡便策略,解決了中藥組分復(fù)雜且難以分離、無法通過SFM測定其K_(ow)值的問題,為通過定量-構(gòu)效關(guān)系(QSAR)模型實現(xiàn)快速預(yù)測中藥組分的肝腎毒性提供了可靠的K_(ow)數(shù)據(jù)。
[Abstract]:A quantitative structure-retention relationship (QSRR) was established for the determination of aristolochic acid A, aristolochic acid B, aristolocholactam and aristolochin.The RP-HPLC method was used to correct the retention time with methanol-water as mobile phase and 16 acidic and neutral benzenes with known KW values as model compounds. The retention time was corrected by two-point retention time correction method.The QSRR model of the apparent n-octanol-water partition coefficient K _ S _ w "and KW / KW was established from the Snyder-Soczewinski equation, and the internal and external verification of the model was also carried out. The model was obtained by using the Snyder-Soczewinski equation as the retention factor of 100% water phase, and the quantitative relationship between the apparent n-octanol-water partition coefficient (KW) and KW was established.The results showed that the linear correlation of the QSRR model at different pH was satisfactory (the correlation coefficient Rn2 was 0.980 ~ 0.987m, the internal validation coefficient was 0.998 ~ (2) R_(cv)~2 = 0.988) and the relative error RE of the six kinds of validation compounds was 0.6 ~ (10.9).The established QSRR model was applied to the determination of four potential hepatorenal toxic compounds in traditional Chinese medicine, and compared with the calculated value of software and the experimental value of shaking flask method, the results showed that the method was more accurate and simple and rapid.In this paper, the QSRR model was established by neutral and acidic benzene series. By RP-HPLC analysis of the components of Chinese medicinal materials with similar structure and property, the simple strategy of obtaining the value of QSRR by the retention time of each component was obtained.The problem that the components of traditional Chinese medicine are complex and difficult to separate can not be measured by SFM. It provides reliable data for rapid prediction of liver and kidney toxicity of traditional Chinese medicine components by quantitative structure-activity relationship (QSAR) model.
【作者單位】： 南京中醫(yī)藥大學(xué);
【基金】：國家自然科學(xué)基金項目(81303311) 江蘇省自然科學(xué)基金項目(BK20130958) 江蘇省屬高校自然科學(xué)基金項目(13KJB150030) 江蘇高校優(yōu)勢學(xué)科建設(shè)工程項目(PAPD) 江蘇高校品牌專業(yè)建設(shè)工程資助項目(PPZY2015A070)~~
【分類號】：O657.72;R285.1
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本文編號：1711256