Computational study on the interactions of quercetin 3-O-rutinoside with human DPP III

2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023 (629-632)

АУТОР(И) / AUTHOR(S): Dejan Agić, Drago Bešlo, Bono Lučić, Sanja Tomić, Bojana Blagojević, Boris M. Popović

Е-АДРЕСА / E-MAIL: dagic@fazos.hr

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DOI: 10.46793/ICCBI23.629A

САЖЕТАК / ABSTRACT:

Human dipeptidyl peptidase III (hDPP III) is a zinc-dependent enzyme that participates in several pathophysiological processes. Recently, we have shown that Prunus fruit extracts have the potential to inhibit hDPP III and that its flavonol component, quercetin 3-O-rutinoside (Q3r), has the affinity to bind into the active site of the open form of hDPP III. In this study, docking and molecular dynamic (MD) simulations were performed to investigate the possible interactions between Q3r and the semi-closed form of hDPP III, a more common form in water. The docking results have shown that Q3r has a better binding affinity to the semi-closed form of hDPP III compared to its open form. Results of the MD simulations showed seven H-bonds, as well as several van der Waals and π interactions between Q3r and hDPP III active site residues. This computational study provided valuable insight into how this flavonol compound interacts with hDPP III and supports its observed in vitro inhibitory activity.

КЉУЧНЕ РЕЧИ / KEYWORDS:

quercetin 3-O-rutinoside, dipeptidyl peptidase III, docking, molecular dynamics simulations

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