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Transmembrane Prostate Androgen-Induced Protein 1 Molecular Modeling and Refinement Using Coarse-Grained Molecular
Imam Adi Wicaksono1,2, Wanda Destiarani3, Shidqi Fajri Romadhon1,2
1Department of Pharmacology and Clinical Pharmacy, Faculty of Pharmacy, Universitas Padjadjaran, Bandung 45363, Indonesia.
ACS Omega
|February 3, 2025
Summary
Researchers predicted the structure of Transmembrane prostate androgen-induced protein 1 (TMEPAI), a protein implicated in cancer signaling. This computational study provides crucial insights for developing targeted cancer therapies.
Area of Science:
- Biochemistry
- Structural Biology
- Computational Biology
Background:
- Transmembrane prostate androgen-induced protein 1 (TMEPAI) is a type 1b transmembrane protein.
- TMEPAI is highly expressed in various cancers and influences key signaling pathways like TGF-β, androgen receptor, Wnt, and MAPK/ERK.
- Limited structural information exists for TMEPAI, hindering a full understanding of its interactions and functions.
Purpose of the Study:
- To predict the three-dimensional structure of TMEPAI using computational methods.
- To enhance the understanding of TMEPAI's characterization, mechanism of action, and molecular interactions.
- To lay the groundwork for developing targeted cancer therapies based on TMEPAI structure.
Main Methods:
- Computational structure prediction utilizing template-free modeling.
- Refinement of predicted structures using coarse-grained molecular dynamics simulations.
- Extensive server-based validation of the predicted TMEPAI structure.
Main Results:
- A reliable predicted structure for the TMEPAI isoform was successfully generated.
- The trRosetta server yielded the most accurate and validated TMEPAI structure.
- All predicted structural parameters met validation criteria.
Conclusions:
- This study provides the first computational prediction of the TMEPAI structure.
- The validated structure offers preliminary scientific insights into TMEPAI.
- The findings are expected to facilitate the development of novel targeted cancer therapies.
