In silico Evaluation of Itaconic Acid as a Potential Inhibitor of KRAS and PPARG Proteins in Lung Cancer

Itaconic acid has emerged as a promising metabolite in cancer biology as a naturally occurring dicarboxylic acid synthesized by the immune response gene (IRG1). The molecular relationship between itaconic acid and lung cancer targets remains poorly understood, highlighting the need for computational analysis. This study investigates the binding potential, pharmacokinetic properties, and dynamic stability of itaconic acid against key lung cancer proteins through in silico analysis using Schrödinger software. The results exhibited that among the key lung cancer targets, two proteins (KRAS & PPARG) indicated the strongest binding affinities with docking scores of −6.679 and −6.172, respectively. In addition, the physicochemical and ADMET analysis revealed favourable drug safety characteristics. The molecular dynamics simulations were performed for 500 ns and demonstrated a stable protein-ligand complex with no structural disruptions and confirmed hydrogen bonding and hydrophobic contacts. These findings indicate that itaconic acid interacts with key lung cancer proteins and future studies should focus on molecular optimization and experimental validation to validate the potential of itaconic acid as a lead molecule for anticancer drug development.