One‐pot, Multicomponent Cascade Reaction for the Synthesis of Various Aralkyl/alkylthio‐3,5‐dimethyl‐1 H ‐pyrazolyl‐4 H ‐1,2,4‐triazol‐4‐amine and Their Docking Studies

A facile and simple one‐pot procedure for the synthesis of various aralkyl/alkylthio‐3,5‐dimethyl‐1 H ‐pyrazolyl‐4 H ‐1,2,4‐triazol‐4‐amines has been described via a multicomponent reaction of 4‐amino‐5‐hydrazinyl‐4 H ‐1,2,4‐triazole‐3‐thiol, acetylacetone, and various aryl/alkyl halides in good yields. All the newly synthesized compounds were characterized by using analytical and spectral studies. Our in silico studies confirmed that 4e , 4f , 4g , and 4j have the best inhibition activity among the synthesized compounds with a high selective index against the Tubulin protein and showed best interactions with receptor structure. The present study provides a novel series of compounds with a promising inhibitor to prevent on Tubulin protein.