Exploring natural compounds for the management of non-small cell lung cancer

A growing incidence of drug resistance and tumour proliferation in non-small cell lung cancer escalates the urge for potential lead molecules. The plant-derived natural compounds have played a pivotal role in potential therapeutic agents owing to its versatility and low toxicity over the past decades. In this study, we have executed anin-silicobased screening of 1574 natural compounds against the beta-catenin via an integrated pharmacophore approach. Further investigation revealed that Mucronulatol and 7,4'-dihydroxyhomoisoflavanone possess a higher Glide score (-4.748 and -3.943 kcal/mol), binding affinity (-44.763 and -41.883 kcal/mol) alongside drug-likeness property than the iCRT5. Moreover, these compounds are reported to have cytotoxicity against lung cancer cell lines with an IC(50)value of 6.74 mu M and 8.99 mu M respectively. Furthermore, dynamic studies were employed to determine the structural stability and we hope that the lead molecules proposed in this study could effectively inhibit the beta-catenin pathway associated with NSCLC. [GRAPHICS] .

Automated summary

The study performed in-silico screening of 1574 natural compounds and identified Mucronulatol and 7,4'-dihydroxyhomoisoflavanone as potential lead molecules. These compounds showed cytotoxicity against lung cancer cell lines with IC50 values of 6.74 μM and 8.99 μM.