Simulation par docking moléculaire des intractions protéine-ligand cas de cancer du poumon à petites cellules

Abstract

Small Cell Lung Cancer (SCLC) is a particularly aggressive form of lung cancer characterized by rapid proliferation, high metastatic potential, and early resistance to conventional therapies. Given the limitations of current treatment strategies, the search for new molecules capable of targeting the mechanisms involved in tumor progression has become a major challenge. In this in silico study, we evaluated the anticancer potential of four natural compounds, namely curcumin, quercetin, resveratrol, and berberine, against three proteins involved in the development of SCLC: GAS41 (9O4Y), KRAS G12D (9USB), and PI5P4Kγ (9U4S). Molecular docking simulations were performed using Auto Dock Vina software, followed by protein–ligand interaction analysis and predictive toxicological assessment using the ProTox-3 platform. The results showed that quercetin exhibited the highest binding affinities, particularly toward the 9USB protein, whereas curcumin and resveratrol demonstrated a more favorable toxicological profile. Overall, all the studied compounds were able to form stable complexes with the target proteins, suggesting promising therapeutic potential. However, these findings remain predictive and require further in vitro and in vivo experimental validation to confirm their efficacy and safety before any clinical application.