MUMBAI, India, Sept. 22 -- Intellectual Property India has published a patent application (202641110141 A) filed by Vellore Institute Of Technology on September 14, 2026, for In-Silico Identification And Validation Of Fucoxanthin And Fucoxanthinol As Dual-Domain Binding Ligands Of The E3 Ubiquitin Ligase Trim37, And Method Thereof.
Inventors include Devi Rajeswari V; and Krishna R.
The application for the patent was published on September 18, 2026, under issue no. 38/2026.
Abstract: ABSTRACT The present invention relates to a structure-based computational approach for identifying TRIM37-modulating agents, particularly Fucoxanthin and Fucoxanthinol derived from Phaeodactylum tricornutum. Structural models of the TRIM37 MATH domain and the RING domain dimer are subjected to molecular docking to characterize ligand-binding modes and domain-specific interactions. The resulting complexes are subsequently evaluated using 200 ns all-atom molecular dynamics simulations to determine conformational and binding stability. Trajectory-based stability analysis, protein-ligand interaction fingerprinting, principal component-based free energy landscape mapping, and MM-PBSA binding free-energy calculations with energy decomposition are employed to quantitatively assess complex stability and binding favorability. The computational analysis demonstrates that Fucoxanthin and Fucoxanthinol form stable and energetically favorable complexes with both the MATH domain and RING domain dimer of TRIM37. The identified dual-domain engagement provides a structural basis for their proposed application as TRIM37-modulating agents for therapeutic development against TRIM37-associated cancers, including triple-negative breast cancer.
Disclaimer: Curated by HT Syndication.
