Computational Design of Novel Anticancer Agents for Lung Cancer: A Molecular Docking and ADMET Analysis

Abstract

NSCLC is still one of the leading causes of cancer mortality around the world, and there is a need for new therapeutic agents to overcome the limitations of existing targeted therapies, including the development of resistance to the drugs and significant side effects. In this study, several 1,2,3-triazole hybrids based on cabotegravir were assessed in an integrated computational methodology for their potential as anticancer agents by targeting a lung cancer-associated protein (PDB ID: 2ITY). Molecular docking was performed using PyRx 0.8 to assess binding affinities. The pharmaceutical properties of the compounds were evaluated for pharmacokinetic properties and the likelihood of toxicity, using SwissADME and pkCSM, respectively, and Gefitinib was used as the reference drug. Many of the compounds had statistically superior binding energies than Gefitinib (−7.5 kcal/mol); among the compounds studied, compounds 5e, 5h, and 6d showed the best binding energies [−10.2 kcal/mol].