Structural analysis of halogenated bicyclo[4.2.0] inositols, biological activities and molecular docking studies

ŞAHİN, Ebrar Nur; Karanfil, Abdullah; Ayvaz, Melek Çöl; Kelebekli, Latif

doi:10.1016/j.molstruc.2021.131357

Cited by 5 publications

(2 citation statements)

References 48 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This study found 12 hydrogen bonds in the FAPSW-3wy1 complex. Among these, ASP 333, GLY 228, GLU271, ASP 202, and AGR 400 from the active pocket formed eight hydrogen bonds with FAPSW. FAPSW formed four additional hydrogen bonds with LEU 227, ALA 229, and PRO 230.…”

Section: Resultsmentioning

confidence: 99%

“…32 This study found 12 hydrogen bonds in the FAPSW-3wy1 complex. Among these, ASP 333, GLY 228, GLU271, ASP 202, and AGR 400 from the active pocket 33 Mousavi, Azizi, and Abbasi illustrated that the presence of electrostatic interactions favored α-glucosidase inhibition. 34 In this study, only M of MPGPP formed a single salt bridge with GLU 271.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

See 1 more Smart Citation

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.

View full text Add to dashboard Cite

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.

show abstract

Section: Resultsmentioning

confidence: 99%