目的 利用計算機輔助技術(shù),在中藥成分中針對蛋白酪氨酸磷酸酶1B(PTP1B)多個作用位點篩選抑制劑。方法 整理TCMSP數(shù)據(jù)庫,利用Autodock Vina和Ledock篩選,利用數(shù)據(jù)庫預(yù)測中藥成分類藥性質(zhì)、生物活性、藥動學(xué),通過動力學(xué)模擬驗證結(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,有良好的藥動學(xué)性質(zhì),與PTP1B多個活性位點共同作用并穩(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,可以對其做進一步結(jié)構(gòu)優(yōu)化、實驗驗證。

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.

R285

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