Computational insights into molecular docking strategies for non-small cell lung cancer drug discovery

Abstract

This work addresses computational approaches to non-small cell lung cancer (NSCLC) drug discovery, highlighting the vital part that molecular docking plays in the early stages of drug discovery. It demonstrates the effectiveness of molecular docking and structure-based drug design (SBDD) in hit identification while navigating through conventional obstacles. With an emphasis on adenocarcinoma and squamous cell carcinoma, the research sheds light on the genetic complexity of NSCLC. Potential associations between NSCLC, diabetes, hypertension, and cholesterol levels are investigated. The binding affinities of several drug classes with the target protein are examined in a critical investigation that highlights non-covalent interactions such as salt bridges compared to Rapamycin (binding affinity = 19.4 kcal/mol). By providing opportunities for more potentially effective and tailored treatments for NSCLC and other diseases, the significance of the research is that it applies the field of computational drug design in the discovery of new, potential ligands against NSCLC.