Determining the interaction of oncoproteins with herbal compounds for using it as a therapeutic target using molecular simulation approach

Abstract

Cancer, a rapid-fire conformation of abnormal cells in an uncontrolled manner, is one of the leading illness-related deaths worldwide. Breast cancer is the most common malignant tumor and the main cause of death in women. Natural drug is getting more popular due to its lower toxin and selectivity. In particular, plant phytochemicals are promising alternatives to boosting remedial efficacity and dwindling unwanted effects as they exhibit chemo-prevention by inducing apoptosis and also modulating detoxification agents. This study is conducted to investigate the interaction of oncoproteins with phytochemicals using an in vivo approach. Phytochemicals of five medicinal herbs were employed against oncoproteins. Using Autodock Vina, we examined the relations between these proteins. Vinblastine produced by Sadabahar showed the highest binding affinity with the oncoproteins. This study lays the route for future exploration, suggesting that Sadabahar may serve as a potential therapeutic agent in the development of medications against breast cancer.