Four-component, one-pot synthesis of (E)-N-benzylidene-3-(benzylthio)-5-(3,5-dimethyl-1H-pyrazol-1-yl)-4H-1,2,4-triazol-4-amines and their DNA binding and molecular docking studies

An efficient four-component strategy has been developed for the synthesis of a novel series of (E)-N-benzylidene-3-(benzylthio)-5-(3,5-dimethyl-1H-pyrazol-1-yl)-4H-1,2,4-triazol-4-amines in good yields. The method is effective for the synthesis of benzylidene aralkyl/allyl/propargyl thio pyrazolyl-1,2,4-triazol-4-amines in a one-pot operation. This method is operationally simple, metal-free, and works under reflux conditions with diverse substrates. Among all the synthesized compounds 5a, b, c, h, j , and n were shown good results in silico studies. 5n is showing good results in both DNA binding and molecular docking studies. (C) 2020 Elsevier B.V. All rights reserved.