Identification of Potential Antitubulin Agents with Anticancer Assets from a Series of Imidazo[1,2-]quinoxaline Derivatives: In Silico and In Vitro Approaches.

Computer-aided drug design is a powerful and promising tool for drug design and development, with a reduced cost and time. In the current study, we rationally selected a library of 34 fused imidazo[1,2-]quinoxaline derivatives and performed virtual screening, molecular docking, and molecular mechanics for a lead identification against tubulin as an anticancer molecule. The computational analysis and pharmacophoric features were represented as ; this was a potential lead against tubulin, with a maximized affinity and binding score at the colchicine-binding site of tubulin.