In this study, an advanced computational in silico approach was applied to explore how various naturally derived compounds interact with alpha tubulin, focusing on well-known binding sites in human isotypes commonly expressed in tumors. The primary objective was to determine the binding affinities of these compounds and compare them with similar interactions in several plant species to assess potential similarities. The methodology followed a step-by-step process, starting with the creation of 3D structures of tubulin heterodimers using homology modeling. Binding site geometries were reconstructed through molecular modeling tools, and docking simulations were performed to analyze the interactions of various inhibitors with the human tubulin isotypes TUBA1A, TUBA1B, and TUBA4A.