Computational Identification of FDA‐Approved Drugs as Potential BMX Inhibitors: An Integrated Virtual Screening, Pharmacokinetics and Molecular Dynamics Study
Maharaja Muthuvairam Subbulakshmi, Sneha Subramaniyan, Hemavathy Nagarajan, Jeyaraman Jeyakanthan · ChemistrySelect · 2025
Abstract In anti–cancer therapy research, the kinase inhibitors are the fastest–growing targets, particularly the Tec family kinases, which have been implicated in malignant disorders. In this context BMX, a non–receptor tyrosine kinase plays a vital role in cellular signaling pathways by interacting with PAK1, PI3K/AKT, and STAT3, effectors of dysregulated cancers that affect motility, proliferation, and cell morphology. The BMX regulates cellular processes and impacts various kinase–mediated cancers, including prostate, lung, breast, and glioblastoma. Thus, targeting BMX is a viable strategy for improving cancer therapeutics. This study characterizes FDA‐approved drugs as potential BMX inhibitors. The virtual screening program identified DB00310, DB00432, DB03312, DB14109, and DB15694 as potential candidates, narrowed down from 29,209 prepared DrugBank ligands. The GLIDE docking program generated docking scores that ranged from –9.79 to –12.69 kcal/mol, and the dG–bind score from –35.76 to –83.60 kcal/mol, which denotes a higher docking and binding affinity with potential efficacy assessed through the pharmacokinetic evaluation. These identified drug candidates are dynamically stable, with optimal binding affinities and stable electronic properties. Overall, this study highlights that the identified FDA‐approved drugs can be repurposed to treat BMX kinase‐mediated cancers.