Structural modeling of phosphatidylinositol 3-kinase-γ with novel derivatives of stilbenoids.

ABSTRACT: Phosphatidylinositol 3-kinases (PI3K) form a family of lipid kinases that catalyze the phosphorylation of 3-hydroxyl group of the inositol ring of phosphatidylinositol and its derivatives. It is implicated in inflammatory disorders and cancer thus making it an attractive drug target. Crystal structure of human PI3Kγ was taken and structure was completed using MODELLER and validated using PROCHECK. Stilbenoid molecules, piceatannol and resveratrol, were docked to kinase domain of PI3Kγ using AutoDock Vina and docked complexes were subjected to molecular dynamic simulations using Desmond suite of programmes. Based on the structural analysis of these complexes, modified derivatives of the native molecules were designed, docked and molecular dynamic simulations were performed. Kinase domain ha

SUBMITTER: Rathee S 

PROVIDER: S-EPMC11616550 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature