In silico screening of selected coumarins and Polyphenols to treat Non-small cell lung cancer

The discovery of therapeutic drugs against non-small cell lung cancer (NSCLC) has always been a complex process due to the development of drug resistance and delayed therapeutic outcome. To address challenges, targeted therapy development, incorporating in silico methods is being utilized in preclinical trials. Through the modern approach, the ATP site in focal adhesion kinase (FAK) was targeted for screening newer drugs. In this study, 35 synthetic coumarin compounds and FDA-approved natural compounds were identified from literature sources as potential anti-NSCLC agents. The human FAK protein was identified from the protein database and was analysed for in silico screening. In silico methods like extra precision (XP) were used to obtain glide scores. The protein-ligand interaction was further confirmed through molecular mechanics generalized Born surface area (MM-GBSA) and molecular dynamic (MD) simulation, which helped to determine binding affinity, root-mean-square deviation (RMSD), bond affinity, and interaction percentages. The compounds diosmin, 7SP3d, and 6SB5c were identified as potent FAK-ATP site blockers with the potential to become effective agents against NSCLC.