目的 利用計(jì)算機(jī)輔助技術(shù),在中藥成分中針對(duì)蛋白酪氨酸磷酸酶1B(PTP1B)多個(gè)作用位點(diǎn)篩選抑制劑。方法 整理TCMSP數(shù)據(jù)庫(kù),利用Autodock Vina和Ledock篩選,利用數(shù)據(jù)庫(kù)預(yù)測(cè)中藥成分類藥性質(zhì)、生物活性、藥動(dòng)學(xué),通過動(dòng)力學(xué)模擬驗(yàn)證結(jié)合穩(wěn)定性。結(jié)果 2,3,7-trihydroxy-5-(3,4-dihydroxy-E-styryl)-6,7,8,9-tetrahydro-5H-benzocycloheptene有良好的類藥性質(zhì),滿足類藥原則,有良好的藥動(dòng)學(xué)性質(zhì),與PTP1B多個(gè)活性位點(diǎn)共同作用并穩(wěn)定結(jié)合。結(jié)論 2,3,7-trihydroxy-5-(3,4-dihydroxy-E-styryl)-6,7,8,9-tetrahydro-5H-benzocycloheptene具有治療糖尿病的潛在可能性,可以對(duì)其做進(jìn)一步結(jié)構(gòu)優(yōu)化、實(shí)驗(yàn)驗(yàn)證。

Objective A computer aided technique was used to screen inhibitors targeting multiple action sites of protein tyrosine phosphatase 1B (PTP1B) in traditional Chinese medicine. Methods The TCMSP database was sorted out, and Autodock Vina and Ledock screening were used to predict the properties, biological activity and pharmacokinetics of traditional Chinese medicine taxonomic drugs by the database, and the binding stability was verified by kinetic simulation. Results 2,3,7-Trihydroxy-5-(3,4-dihydroxy-E-styryl)-6,7,8,9-tetrahydro-5H-benzocycloheptene has good pharmacokinetic properties, meets the principle of drug class, and has good pharmacokinetic properties. It interacts with multiple active sites of PTP1B and binds stably. Conclusion 2,3,7-Trihydroxy-5-(3,4-dihydroxy-E-styryl)-6,7,8,9-tetrahydro-5H-benzocycloheptene has the potential to treat diabetes, and it can be further optimized and verified in experiments.

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天津市科技計(jì)劃項(xiàng)目（22JCYBJC00200）；天津市衛(wèi)生健康行業(yè)高層次人才項(xiàng)目（TJSJMYXYC-D2-034）