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Updated: Aug 21, 2026
Biosensor-based High Throughput Biopanning and Bioinformatics Analysis Strategy for the Global Validation of Drug-protein Interactions
Published on: December 1, 2020
From In Silico De Novo Generation to In Vitro Functional Validation: Discovery of Multifunctional Antithrombotic
Huizhen Xing1, Huimin Dong1, Chengzhi Guo1
1College of Food Science and Engineering, Key Laboratory of Grains and Oils Quality Control and Processing.Collaborative lnnovation Center for Modern Grain Circulation and Safety, Nanjing University of Finance and Economics, Nanjing210023, China.
Abstract:
Cardiovascular thromboses bring heavy global health burdens, while traditional screening of food-derived antithrombotic peptides is inefficient. This work built an integrated pipeline integrating de novo peptide generation, hybrid LSTM-GCN deep learning, and molecular simulations, screening 15,000 sequences to obtain lead peptide FPGGIP. It had a binding affinity of -6.4 kcal/mol and a stable thrombin complex (RMSD = 1.42 Å), acting as a competitive thrombin inhibitor (IC50 = 14.3 μM). FPGGIP exerted ex vivo anticoagulation, suppressed vascular smooth muscle proliferation, relieved oxidative stress, recovered cell apoptosis, alleviated endothelial activation, blocked platelet aggregation, and showed low hemolysis (<5%). As a multifunctional safe peptide, it serves as a promising candidate for cardiovascular nutraceuticals, and the pipeline enables efficient peptide mining.
