MUMBAI, India, Nov. 2 -- Intellectual Property India has published a patent application (202641124753 A) filed by Vellore Institute Of Technology on October 19, 2026, for Use Of 4,8-Diphenyl-[1,3]dioxolo[4,5-D]azepine-5,7-Dione For Targeting Wild-Type And -Mutant Akt1.
Inventors include Devi Rajeswari V; and Harinivas M.
The application for the patent was published on October 30, 2026, under issue no. 44/2026.
Abstract: The present invention relates to an integrated computational method for identifying and characterising Sargassum-derived marine natural-product metabolites as potential AKT1-targeting agents. A library of Sargassum-associated metabolites is progressively screened based on ADME and drug-likeness characteristics, predicted toxicity, and verified chemical structures. Shortlisted metabolites are subjected to molecular docking against wild-type AKT1 and oncogenic E17K-mutant AKT1 to identify candidates having favourable binding characteristics. A selected candidate is further evaluated using explicit-solvent all-atom molecular dynamics simulations for 200 ns using GROMACS and the CHARMM36 force field. The resulting complexes are analysed for structural stability, dynamic behaviour, protein–ligand interactions, and binding free energy using MM-PBSA and per-residue energy decomposition. In an embodiment, the identified candidate is 4,8-Diphenyl- [1,3]dioxolo[4,5-d]azepine-5,7-dione (PubChem CID 21680753). The invention provides a computationally characterised natural-product lead for further experimental validation as a potential modulator of wild-type and E17K-mutant AKT1-associated oncogenic signalling.
Disclaimer: Curated by HT Syndication.
