In silico studies on potential MCF-7 inhibitors of alkaloid and phenolic compounds isolated from Zanthoxylum nitidum: A combination of molecular docking and ADMET analysis

Abstract

In this study, computational molecular simulation and drug-like properties assessment were used to gain insight into the binding ability of 16 alkaloid and phenolic compounds isolated from Zanthoxylum nitidum on protein tubulin. Amongst studied candidates, compounds 8 and 10 were identified as potential candidates for inhibiting the function of tubulin at the active site regarding binding affinity, dock pose and ADMET properties analysis. These findings shed light on the potential anti-cancer of compounds isolated from Zanthoxylum nitidum.