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
作者： Bu, Jiarui 1 ; Luo, Na 1 ; Shen, Cheng 2 ; Xu, Chongxin 2 ; Zhu, Qing 2 ; Chen, Chengyu 2 ; Xie, Yajing 2 ; Liu, Xianjin 2 ; Liu, Yuan 1 ; Luo, Chuping 1 ; Zhang, Xiao 1 ;
作者机构： 1.Huaiyin Inst Technol, Jiangsu Prov Key Construct Lab Probiot Preparat, Huaian 223003, Peoples R China
2.Jiangsu Acad Agr Sci, Inst Food Safety & Nutr, Jiangsu Key Lab Food Qual & Safety, State Key Lab Cultivat Base,Minist Sci & Technol, Nanjing 210014, Peoples R China
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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