基于糖尿病相关靶点SWELL1-LRRC8的中药单体抑制剂虚拟筛选

Virtual screening of monomer inhibitors in traditional Chinese medicine based on diabetes related target SWELL1-LRRC8

目的利用计算机辅助技术筛选糖尿病相关靶点SWELL1-LRRC8的中药成分活性结构。方法按照类药性对中药单体进行筛选,以Autodok Vina对接筛选,在PASS中预测中药单体的糖尿病治疗活性,以Gromacs进行动力学验证。结果cnidimonal、dianthramine与关键残基R103、D102和L101同时存在作用,dianthramine有更好的PASS预测结果并且与受体结合更为稳定。结论cnidimonal、dianthramine可能存在潜在糖尿病治疗活性。

Objective Screening of active structures of diabetes-related targets SWELL1-LRRC8 by computer-aided technology.Methods The monomers of traditional Chinese medicine were screened according to their drug-like properties,and Autodok Vina was used for docking screening.The diabetes treatment activity of traditional Chinese medicine monomers was predicted in PASS,and Gromacs was used for kinetic verification.Results cnidimonal and dianthramine have simultaneous effects with key residues R103,D102 and L101.dianthramine has better PASS prediction results and is more stable in binding with receptors.Conclusion cnidimonal,dianthramine may have potential activity.