Discovery of a Potential Inhibitor Against Lung Cancer: Computational Approaches and Molecular Dynamics Study

The present study has been conducted to discover a new inhibitor against lung cancer. A large database comprising more than 500,000 molecules was explored. ADME-Tox study was performed to narrow down the selection to 20,000 molecules. Initially, docking SP was employed due to its faster and less computationally expensive nature. This enabled the identification of numerous molecules with high docking scores. To refine the search, docking XP was then applied to the top 250 molecules with the highest docking scores. Through this process, a single molecule with a significant docking score was identified. A comparison between this molecule and the reference molecule revealed that their docking scores were very close. To gain further insights, a molecular dynamics study was performed. The results indicated that the molecule effectively bound to the target protein and inhibited its activity, suggesting its potential as a therapeutic agent for lung cancer. The newly discovered inhibitor demonstrates several advantages over existing inhibitors, including high potency, selectivity, and favorable ADME-Tox properties.