Food and Fermentation Industries >

2025 , Vol. 51 >Issue 11: 208 - 215

DOI: https://doi.org/10.13995/j.cnki.11-1802/ts.040007

Application of molecular docking technique to study the inhibitory activity of yak milk hard cheese bittering peptides RK7 and KQ7 and positive control on HMG-CoA reductase

  • WANG Peng ,
  • LIANG Qi ,
  • ZHAO Baotang ,
  • SONG Xuemei
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  • 1(College of Food Science and Engineering, Gansu Agricultural University, Lanzhou 730070, China)
    2(Functional Dairy Product Engineering Laboratory of Gansu, Lanzhou 730070, China)

Received date: 2024-05-26

  Revised date: 2024-07-17

  Online published: 2025-06-19

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Abstract

Yak milk cheese casein bitter peptides have multiple beneficial bioactivities, including ACE inhibitory activity, antibacterial activity, and anti-glycation activity.HMG-CoA reductase is one of the primary targets for treating hypercholesterolemia (HC) and is the key rate-limiting enzyme in the body’s cholesterol biosynthesis.This study focuses on the yak milk cheese bitter peptides RPKHPIK (RK7) and KVLPVPQ (KQ7) as the research subjects, using atorvastatin, simvastatin, rosuvastatin, and pravastatin as control samples.Using bioinformatics tools, we studied the physicochemical properties of KQ7 and RK7, employed molecular docking and molecular dynamics simulations to reveal the mechanism of HMG-CoA reductase inhibition, and measured the inhibitory activity of RK7 and KQ7 on HMG-CoA reductase through in vitro experiments. The results indicated that the molecular weights of RK7 and KQ7 are 874.90 Da and 779.50 Da, respectively.Both RK7 and KQ7, as well as the four statin drugs, could form ligand-receptor complex conformations with HMG-CoA reductase.After comparing RK7 and KQ7 with the inhibitory peptides in the HMG-CoA reductase peptide database, it was found that KQ7 had a 75% similarity with known inhibitory peptides, and RK7 is a novel inhibitory peptide for HMG-CoA reductase.In vitro experiments showed that the IC50 values of RK7 and KQ7 for HMG-CoA reductase were 1.045 mg/mL and 1.228 mg/mL, respectively. This study efficiently and rapidly identified yak milk-derived HMG-CoA reductase inhibitory peptides through bioinformatics platforms and in vitro validation experiments.It also explored the mechanisms of molecular interactions through molecular docking and molecular dynamics simulations, providing new insights into HMG-CoA reductase inhibitory peptides.

Key words： yak milk cheese; bitter peptides; molecular docking; molecular dynamics; HMG-CoA reductase inhibition activity

Cite this article

WANG Peng , LIANG Qi , ZHAO Baotang , SONG Xuemei . Application of molecular docking technique to study the inhibitory activity of yak milk hard cheese bittering peptides RK7 and KQ7 and positive control on HMG-CoA reductase[J]. Food and Fermentation Industries, 2025 , 51(11) : 208 -215 . DOI: 10.13995/j.cnki.11-1802/ts.040007

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