The extraction of forskolin from Coleus forskohlii roots using organic solvents was facilitated by irradiation of the raw material by microwave and studied for effect of time of irradiation, power level and water soaking of the raw material prior to irradiation on the rate of extraction. Methanol gave 92% extraction of forskolin after 2 min of the irradiation at 160 W under optimized conditions, with simultaneous increase in the rate of extraction. Molecular modeling approach was taken to design a specific adsorbent for selective adsorption of forskolin analogues from the complex extract. The forskolin analogues showed greater affinity toward a diethanolamine-loaded polymer as compared to forskolin. The purification of forskolin by adsorption on diethanolamine substituted polystyrene validated the predictions from molecular simulation.