文献类型：期刊文献

英文题名：A novel high-throughput screening strategy for identification of highly active xanthine oxidase inhibitory peptides

作者：Amjad, Arshia[1];Wang, Rongchao[1];Zhao, Li[1];Du, Lei[1];Xie, Jingli[1,2]

机构：[1]East China Univ Sci & Technol, Sch Biotechnol, Dept Food Sci & Engn, State Key Lab Bioreactor Engn, Shanghai 200237, Peoples R China;[2]Shanghai Collaborat Innovat Ctr Biomfg SCICB, Shanghai 200237, Peoples R China

年份：2026

卷号：1353

外文期刊名：JOURNAL OF MOLECULAR STRUCTURE

收录：;EI(收录号：20254619495612);WOS:【SCI-EXPANDED(收录号:WOS:001621333400008)】；

基金：This work was supported by National Key Research and Develop-ment Program of China (No. 2020YFA0907800) , China.

语种：英文

外文关键词：XO inhibitory peptides; High-throughput screening; Molecular docking; Hyperuricemia; Human milk protein

摘要：This study proposed a novel high-throughput in silico screening strategy of xanthine oxidase (XO) inhibitory peptides to overcome the invalidity of the protocol based on the molecular binding energy (Delta G) only. Thirteen peptides from Chlorella vulgaris were predicted as potent XO inhibitors based on the Delta G, however the highest XO inhibition was displayed 24 % at 10.0 mg/ml of the peptide TNDW. Thus, an alternative scheme was raised by combining the docking Delta G, the interactions analysis and molecular size of the peptide candidates according to the structural and catalytic nature of XO, as well as the residue composition of the peptides. A series of eleven dipeptides containing Trp were screened from human milk protein, of which the XO inhibitory IC50 values ranged from 9.8 similar to 18.6 mu M. Further molecular dynamic simulation supported the dipeptide inhibitor achieved more stable binding with XO. Accordingly, the results verified the accuracy and efficiency of the update strategy for the XO inhibitor discovery.