MUMBAI, India, Sept. 22 -- Intellectual Property India has published a patent application (202641110144 A) filed by Vellore Institute Of Technology on September 14, 2026, for Structure-Guided Identification Of Fungal Secondary Metabolites Targeting Wild-Type And R212h Mutant Apobec3b (a3b) For Precision Cancer Therapeutics.
Inventors include Devi Rajeswari V; and Hakshaya P.
The application for the patent was published on September 18, 2026, under issue no. 38/2026.
Abstract: The present invention relates to a computational method for identifying and characterizing mutation-sensitive inhibitors of APOBEC3B for targeted anticancer therapy. The method comprises obtaining a three-dimensional structure of human APOBEC3B, identifying a clinically relevant R212H mutation associated with endometrial carcinoma, and generating a corresponding mutant structure by in silico mutagenesis. A library of 36 fungal secondary metabolites is computationally prepared and screened against wild-type and R212H APOBEC3B using structure-based molecular docking. Lead compounds, comprising mycophenolic acid and ergosterol, are subjected to 200-nanosecond all-atom molecular dynamics simulations under physiological conditions. Protein–ligand stability and conformational behavior are evaluated using RMSD, RMSF, radius of gyration, SASA, hydrogen-bond analysis, DCCM, PCA, FEL, and secondary-structure analysis. MM/PBSA binding free- energy calculation and residue-wise energy decomposition are performed to determine mutation-dependent binding characteristics. The method enables identification and prioritization of fungal-derived APOBEC3B inhibitors for mutation-guided anticancer drug development.
Disclaimer: Curated by HT Syndication.
