目的 利用計(jì)算機(jī)輔助技術(shù)篩選糖尿病相關(guān)靶點(diǎn)SWELL1-LRRC8的中藥成分活性結(jié)構(gòu)。方法 按照類藥性對中藥單體進(jìn)行篩選，以Autodok Vina對接篩選，在PASS中預(yù)測中藥單體的糖尿病治療活性，以Gromacs進(jìn)行動力學(xué)驗(yàn)證。結(jié)果 cnidimonal、dianthramine與關(guān)鍵殘基R103、D102和L101同時(shí)存在作用，dianthramine有更好的PASS預(yù)測結(jié)果并且與受體結(jié)合更為穩(wěn)定。結(jié)論 cnidimonal、dianthramine可能存在潛在糖尿病治療活性。

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.

R914.2

天津市衛(wèi)生健康科技項(xiàng)目（KJ20083）；天津市衛(wèi)生健康科技項(xiàng)目（KJ20121）