A fast and efficient virtual screening and identification strategy for helix peptide binders based on finDr webserver: A case study of bovine serum albumin (BSA)

文献类型： 外文期刊

第一作者： Bu, Jiarui

作者： Bu, Jiarui;Luo, Na;Liu, Yuan;Luo, Chuping;Zhang, Xiao;Bu, Jiarui;Luo, Na;Shen, Cheng;Xu, Chongxin;Zhu, Qing;Chen, Chengyu;Xie, Yajing;Liu, Xianjin;Liu, Yuan;Zhang, Xiao

作者机构：

关键词： Virtual screening; Affinity identification; Molecular simulations

期刊名称：INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES （ 影响因子：8.5； 五年影响因子：8.7 ）

ISSN： 0141-8130

年卷期： 2025 年 306 卷

页码：

收录情况： SCI

摘要： Peptides offer unique advantages, including strong specificity, rapid action, and low side effects, making them a prominent focus in the development of new drugs and functional materials. However, the rapid and efficient screening and identification of high-affinity peptides for specific targets remains a significant challenge. In this study, we successfully screened 12-helix candidate peptides using bovine serum albumin (BSA) as the target protein, employing the computer-aided peptide virtual screening webserver finDr. Among the top five candidate peptides, we identified E4-TP2 (GVATVVARLFLL) as the peptide capable of binding BSA with high affinity constant (KD = 39.4 nM), confirmed through an in vitro molecular interaction instrument. The interaction mode of the peptide-BSA complex was analyzed using Ligplot software, revealing that the primary interactions involved hydrophobic forces and hydrogen bonds. Additionally, molecular dynamics simulations further elucidated the molecular mechanisms underlying the high-affinity peptide interactions, the results demonstrated that the complex exhibited good conformational stability and strong binding free energy (MM/PBSA: -21.075 +/- 5.471 kJ/mol). In conclusion, the finDr virtual screening strategy and the molecular interaction identification method employed in this study provide a robust technical approach for the rapid and efficient acquisition of high-affinity binding peptides for target proteins of interest.

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