A Golden Ticket to Cancer Therapy: A Computational Docking Analysis of Gold Based Complexes

Abstract

Lung cancer remains a primary cause of global mortality, necessitating the development of innovative therapeutic agents with enhanced efficacy and reduced systemic toxicity. Gold-based complexes, particularly N-heterocyclic carbenes (NHCs), have emerged as a “golden ticket” in oncology due to their unique medicinal properties and ability to target specific biological pathways. This study presents a comprehensive computational docking analysis of thirty (30) imidazole-based gold complexes against six pivotal lung cancer proteins: PI3KR (PDB: 1E7U), PI3KR1 (PDB: 1PBW), BCL-2 (PDB: 2O2F), KRAS (PDB: 4JV6), EGFR (PDB: 4WKQ), and cMET (PDB: 5EYD). Using the Molecular Operating Environment (MOE) software, the docking simulations were performed to evaluate the binding affinities and molecular interactions of these complexes. The results identified several top-performing ligands specifically 2, 4, 10, 18, 19, 27, and 30 which demonstrated remarkable protein-specific affinities. Ligand 2 emerged as a particularly versatile candidate, showing standout binding propensities across all targeted proteins except 4JV6. Furthermore, ligands 4 and 18 exhibited exceptional multi-target binding potential, while ligands 10, 19, 27, and 30 showed highly selective affinities, suggesting their suitability for specialized therapeutic applications. The findings indicate that these gold-derived therapeutic agents offer a promising avenue for targeted lung cancer chemotherapy and the advancement of personalized medicine strategies. This research provides a foundational computational framework for the design of novel metallodrugs, highlighting the potential of imidazole-based gold complexes to revolutionize the current oncology care landscape by providing effective treatment options with potentially fewer side effects.