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β-Carboline moieties are important structural subunits which occur as components of many biologically interesting molecules for antitumor activity. The field of computer aided drug design and discovery (CADD) is a rapidly growing area that has seen many successes in the last few years. Through molecular docking, the binding mode and affinity of the protein-inhibitor complex formed is estimated which in turn helps in the discovery of new drug “Leads”. The anticancer potential of β-Carboline analogues was proven by various targeted mechanisms. In this review, we summarise the binding mode and interactions of β-Carboline derivatives towards the various anticancer targets which advantages the discovery of this scaffold into antitumor therapy.
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