Comparison on inhibitory effect and mechanism of inhibitors on sPPO and mPPO purified from ‘Lijiang snow’ peach by combining multispectroscopic analysis, molecular docking and molecular dynamics simulation

Zhou, Hengle; Bie, Shenke; Li, Jian; Yuan, Lei; Zhou, Linyan

doi:10.1016/j.foodchem.2022.134048

Cited by 31 publications

(14 citation statements)

References 37 publications

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“…To further evaluate the stability of the FAPSW-3wy1 and MPGPP-3wy1 complexes and gain insight into the binding free energy strength of FAPSW and MPGPP to 3wy1, the MM/PBSA approach was applied to calculate the binding free energy between peptides (FAPSW and MPGPP) and 3wy1. The lower the binding free energy, the more stable the complex . As displayed in Table , the binding free energies (Δ G bind ) of FAPSW and MPGPP were −71.21 and −20.00 kJ/mol, suggesting that the complex FAPSW-3wy1 was more stable than MPGPP-3wy1.…”

Section: Resultsmentioning

confidence: 96%

Screening and Evaluation of Novel α-Glucosidase Inhibitory Peptides from Ginkgo biloba Seed Cake Based on Molecular Docking Combined with Molecular Dynamics Simulation

Deng

Zhang

et al. 2023

J. Agric. Food Chem.

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Food-derived α-glucosidase inhibitory peptides have gained significant interest in treating type 2 diabetes mellitus (T2DM) owing to their favorable safety profiles. Molecular docking combined with molecular dynamics simulation was performed to screen α-glucosidase inhibitory peptides from Ginkgo biloba seed cake (GBSC), and two novel peptides (Met-Pro-Gly-Pro-Pro (MPGPP) and Phe-Ala-Pro-Ser-Trp (FAPSW)) were acquired. The results of molecular docking and molecular dynamics simulation suggested that FAPSW and MPGPP could generate stable complexes with 3wy1, and the electrostatic and van der Waals forces played contributory roles in FAPSW and MPGPP binding to 3wy1. The α-glucosidase inhibition assay corroborated that FAPSW and MPGPP had good α-glucosidase inhibition capacity, with IC50 values of 445.34 ± 49.48 and 1025.68 ± 140.78 μM, respectively. In vitro simulated digestion results demonstrated that FAPSW and MPGPP strongly resisted digestion. These findings lay a theoretical foundation for FAPSW and MPGPP in treating T2DM.

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Section: Resultsmentioning

confidence: 96%

Screening and Evaluation of Novel α-Glucosidase Inhibitory Peptides from Ginkgo biloba Seed Cake Based on Molecular Docking Combined with Molecular Dynamics Simulation

Deng

Zhang

et al. 2023

J. Agric. Food Chem.

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“…The various components, including van der Waals force (Δ E vdW ), electrostatic interactions (Δ E e ), binding free energy (Δ E bind ), polar solvation energy (Δ E pol ), and nonpolar solvation energy (Δ E np ), are shown in Figure E. A negative value of energy indicated that it was conducive to binding, and the lower the value, the more stable the binding between ligand and protein . It was observed that Δ E vdW , Δ E ec , Δ E bind , and Δ E np were favorable for the ginsenosides binding, whereas Δ E pol was unfavorable.…”

Section: Resultsmentioning

confidence: 99%

“…A negative value of energy indicated that it was conducive to binding, and the lower the value, the more stable the binding between ligand and protein. 46 It was observed that ΔE vdW , ΔE ec , ΔE bind , and ΔE np were favorable for the ginsenosides binding, whereas ΔE pol was unfavorable. For the complexes at different ginsenosides, ΔE vdW provided a relatively great contribution to the total energy, with negative value, and the contributions of ΔE e to the total energy were relatively small.…”

Section: Journal Ofmentioning

confidence: 99%

Combinatorial Enzymatic Catalysis for Bioproduction of Ginsenoside Compound K

Yang

Zhou

et al. 2023

J. Agric. Food Chem.

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Ginsenoside compound K (CK) is an emerging functional food or pharmaceutical product. To date, there are still challenges to exploring effective catalytic enzymes for enzyme-catalyzed manufacturing processes and establishing enzyme-catalyzed processes. Herein, we identified three ginsenoside hydrolases BG07 (glucoamylase), BG19 (β-glucosidase), and BG23 (β-glucosidase) from Aspergillus tubingensis JE0609 by transcriptome analysis and peptide mass fingerprinting. Among them, BG23 was expressed in Komagataella phaffii with a high volumetric activity of 235.73 U mL–1 (pNPG). Enzymatic property studies have shown that BG23 is an acidic (pH adaptation range of 4.5–7.0) and mesophilic (thermostable < 50 °C) enzyme. Moreover, a one-pot combinatorial enzyme-catalyzed strategy based on BG23 and BGA35 (β-galactosidase from Aspergillus oryzae) was established, with a high CK yield of 396.7 mg L–1 h–1. This study explored the ginsenoside hydrolases derived from A. tubingensis at the molecular level and provided a reference for the efficient production of CK.

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“…3 a). The RMSD can be used as the key index to evaluate the balance of simulation system ( Zhou, Bie, Li, Yuan, & Zhou, 2023 ). As shown in Fig.…”

Section: Resultsmentioning

confidence: 99%

Physicochemical properties of soybean β-conglycinin-based films affected by linoleic acid

et al. 2023

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Comparison on inhibitory effect and mechanism of inhibitors on sPPO and mPPO purified from ‘Lijiang snow’ peach by combining multispectroscopic analysis, molecular docking and molecular dynamics simulation

Cited by 31 publications

References 37 publications

Screening and Evaluation of Novel α-Glucosidase Inhibitory Peptides from Ginkgo biloba Seed Cake Based on Molecular Docking Combined with Molecular Dynamics Simulation

Screening and Evaluation of Novel α-Glucosidase Inhibitory Peptides from Ginkgo biloba Seed Cake Based on Molecular Docking Combined with Molecular Dynamics Simulation

Combinatorial Enzymatic Catalysis for Bioproduction of Ginsenoside Compound K

Physicochemical properties of soybean β-conglycinin-based films affected by linoleic acid

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