Facile Multicomponent Synthesis, Computational, and Docking Studies of Spiroindoloquinazoline Compounds.

Synthesis of spiroindoloquinazolines via one-pot three-component condensation reactions of tryptanthrin, malononitrile or ethylcyanoacetate, and nucleophiles was carried out in MeOH using triethylamine as the base catalyst under reflux conditions. This method has the advantages of short reaction time, excellent yields, and an easy work-up procedure. The structural properties of the compound {2-amino-6-methyl-spiro-[12]Indolo(2,1-)quinazoline-12-one]12',4-pyrano(2,3-)pyrazole]-3-carbonitrile} and the obtained crystal were analyzed by the DFT theoretical calculation method, using the B3LYP 6-311G(d,p) basis set and were found to be in agreement with the experimental results. The importance of biological application and drug design of the same compound was verified by molecular docking studies.