What type of study is this?

This is a Molecular Dynamics study (also classified as: Loop Modeling).

September 5, 2025Open Access

Supplementary Figure S2 from The Discovery and Characterization of HBS-101, a Novel Inhibitor of Midkine, as a Therapeutic Agent for the Treatment of Triple-Negative Breast Cancer

MMMegharani MahajanTexas A&M University – San Antonio ASAlondra L. Rodriguez SanchezThe University of Texas Health Science Center at San Antonio SJSridharan JayamohanThe University of Texas Health Science Center at San Antonio

Key Points

HBS-101 shows promising potential as an inhibitor of midkine in treating triple-negative breast cancer.
Structural representations detail the N-terminal and C-terminal regions of midkine, highlighting key reconstructions.
The final refined 3D structure of midkine demonstrates enhanced connectivity through advanced modeling techniques.
Molecular dynamics simulations indicate the stability and efficacy of the newly refined midkine structure.

Abstract

Supplementary Figure S2: A, Schematic representation of the structure of HBS-101, B, Structural representation of MDK highlighting its N-terminal (cyan) and C-terminal (green) regions. The missing residues between these domains are marked, indicating the gap that required reconstruction. C, The patched structure of MDK after incorporating the missing residues through loop modeling. This step ensured the structural connectivity between the N- and C-terminal regions, maintaining the protein’s overall continuity. D, The final refined 3D structure of MDK following loop refinement and extensive molecular dynamics (MD) simulations.

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