The adsorption of forskolin and its analogues has been studied, a priori, by molecular modeling to design a suitable adsorbent for selective adsorption of forskolin from a complex extract. Ligands selective for forskolin have been designed on the basis of two-point attachments with forskolin so as to have desired selectivity. Dynamic adsorption and desorption experiments were conducted to establish the optimum parameters for the purification process using a functionalized polymer. After a single adsorption and desorption cycle, the purity of the forskolin increased to 98% using phenyl glycine-p-sulfonic acid substituted polystyrene as a functionalized polymer. Experimental verification of the selectivity of the ligand toward forskolin was successfully achieved.