Transmembrane Prostate Androgen-Induced Protein 1 Molecular Modeling and Refinement Using Coarse-Grained Molecular Dynamics

Transmembrane prostate androgen-induced protein 1 (TMEPAI), a type 1b transmembrane protein, is highly expressed in many types of cancer and is involved in cancer signaling pathways. TMEPAI affects the TGF-β, androgen receptor, Wnt, and MAPK/ERK signaling pathways. Although TMEPAI interactions are known, information about their structure is limited. This study performed TMEPAI structure prediction via a computational approach with template-free modeling using multiple Web server and refining with coarse-grained molecular dynamics to improve the understanding of its characterization, mechanism, and interactions, followed by intensive server-based validation. As a result, the predicted TMEPAI isoform structure was validated for all parameters, and the trRosetta server provided the most reliable predicted structure. This research is expected to provide preliminary scientific information about the TMEPAI structure prediction and apply it to develop targeted cancer therapy drugs.