Synthesis, characterization, in vitro and molecular docking studies of new 2,5-dichloro thienyl substituted thiazole...

A new series of 2-substituted 4-(2,5-dichloro thienyl)-1,3-thiazoles are synthesized by the reaction of 2-bromo-1-(2,5-dichlorothien-3-yl) ethanone with thiourea and substituted thioamides. The newly synthesized compounds 4a-e are characterized by analytical (1)H NMR, (13)C NMR and mass spectral data. The newly synthesized compounds are screened for antifungal and antibacterial activities. Among them 4a and 4d exhibited good antifungal and antibacterial activities. The newly synthesized compounds are subjected to molecular docking studies for the inhibition of the enzyme l-glutamine: d-fructose-6-phosphate amidotransferase [GlcN-6-P] (EC 2.6.1.16) which is a new target for antifungals. Among the five molecules taken for docking studies 2-(8-quinolinyl)-4-(2,5-dichloro thienyl)-1,3-thiazole 4d shows minimum binding and docking energy and may be considered as good inhibitor of GlcN-6-P synthase.