MUMBAI, India, Aug. 31 -- Intellectual Property India has published a patent application (202641099074 A) filed by Manan Bhargavi; Egala Bhargavi; Sanskriti Kumari; Shikha Chander; and Saritha Aduri on August 17, 2026, for Computational Strategy For Pfkfb3 Inhibitor Identification.
Inventors include Manan Bhargavi; Egala Bhargavi; Sanskriti Kumari; Shikha Chander; and Saritha Aduri.
The application for the patent was published on August 28, 2026, under issue no. 35/2026.
Abstract: The present invention provides an integrated computational strategy for identification and prioritization of candidate inhibitors of 6- phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3). The strategy employs a three-dimensional PFKFB3 structure, protein and ligand preparation, receptor-grid generation, hierarchical virtual screening, molecular docking, Prime MM-GBSA binding- energy estimation, protein-ligand interaction analysis, ADME profiling, density functional theory (DFT) and normal-mode analysis. In an exemplary implementation, approximately 12,349 compounds are screened against human PFKFB3 structure PDB ID 6HVI using sequential HTVS, SP and XP docking. Selected candidates are further ranked using predicted binding free energies, interaction profiles, physicochemical and pharmacokinetic properties, electronic descriptors and structural-dynamics characteristics. The integrated workflow identifies a smaller set of prioritized PFKFB3 inhibitor candidates, including M1–M6, for subsequent biochemical and cellular experimental validation as potential anticancer drug candidates.
Disclaimer: Curated by HT Syndication.
