In silico molecular docking and virtual screening of natural compounds against Tubulin-7-Aminonoscapine complex (6Y6D) for estimation of anticancer potential

Abstract

This comprehensive study integrated in silico molecular docking and pharmacokinetic profiling to elucidate the interactions and properties of eight bioactive compounds (nimbin, azadirachtin, betasitosterol, nimbidinin, chavicol, chavibetol, curcumin, and zingiberene) from natural sources with protein 6Y6D. SwissADME and SwissTargetPrediction are used for pharmacokinetic screening, whereas, autodock vina is used for molecular docking and virtual screening. Protox3 software was used to establish each phytoconstituent's specific toxicity profile. According to the results, nimbidinin and nimbin exhibit extraordinary binding affinity without toxicity and have the potential to be further screened as lead compounds. Azadirachtin, on the other hand, exhibits the highest binding affinity with a moderate toxicity profile. Furthermore, zingiberene and chavicol exhibit low binding affinities. A detailed investigation reveals the binding modes and molecular interactions with different amino acids. Our findings may facilitate the development of novel drugs and provide a foundation for further experimental validation.