In silico analysis of plumbagin's interaction with caspase 9: unveiling its potential as an anti-NSCLS agent

Lung cancer is one of the leading causes of cancer-related deaths worldwide. Non-Small Cell Lung Cancer (NSCLC) represents a predominant subset of lung cancer cases with a pressing need for innovative therapeutic strategies. Plumbagin, a naturally occurring naphthoquinone, has been investigated for its pharmacokinetic properties and potential anti-cancer effects, particularly against NSCLC. This study encompasses in-silico analysis of plumbagin's pharmacokinetic profile, its molecular interaction with the caspase-9 protein, and a subsequent molecular dynamic simulation to assess the stability of this interaction. Our findings demonstrate that plumbagin exhibits commendable drug-likeness properties in line with Lipinski's rule of five, Veber's criteria, and Ghose's criteria. Molecular docking results highlight its promising binding affinity to caspase-9 with a docking score of -5.3 kcal/mol. Molecular dynamic simulations further substantiate the stability of this protein-ligand complex. Collectively, these results emphasize plumbagin's potential as a caspase activator against NSCLC, emphasizing the need for in-depth biological studies to further validate these findings.