基于PTP1B活性区域靶向中药成分治疗糖尿病的虚拟筛选及动力学模拟验证

目的 利用计算机辅助技术，在中药成分中针对蛋白酪氨酸磷酸酶1B(PTP1B)多个作用位点筛选抑制剂。方法 整理TCMSP数据库，利用Autodock Vina和Ledock筛选，利用数据库预测中药成分类药性质、生物活性、药动学，通过动力学模拟验证结合稳定性。结果 2,3,7-trihydroxy-5-(3,4-dihydroxy-E-styryl)-6,7,8,9-tetrahydro-5H-benzocycloheptene有良好的类药性质，满足类药原则，有良好的药动学性质，与PTP1B多个活性位点共同作用并稳定结合。结论 2,3,7-trihydroxy-5-(3,4-dihydroxy-E-styryl)-6,7,8,9-tetrahydro-5H-benzocycloheptene具有治疗糖尿病的潜在可能性，可以对其做进一步结构优化、实验验证。

Virtual screening and molecular dynamics simulation verification of targeting traditional Chinese medicine ingredients based on PTP1B active region to treat diabetes

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.