title: Synthesis, characterization, in vitro and molecular docking studies of new 2,5-dichloro thienyl substituted thiazole derivatives for antimicrobial properties.
abstract: 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.
authors.affiliation: Research Department of Chemistry, P.A College of Engineering, Nadupadavu, Mangalore-574153, Karnataka, India. bksaroj35@gmail.com
authors.forename: Balladka Kunhanna
authors.initials: BK
authors.lastname: Sarojini
authors.forename: Bettadapura Gundappa
authors.initials: BG
authors.lastname: Krishna
authors.forename: Chenna Govindaraju
authors.initials: CG
authors.lastname: Darshanraj
authors.forename: Basavapattana Rudresh
authors.initials: BR
authors.lastname: Bharath
authors.forename: Hanumanthappa
authors.initials: H
authors.lastname: Manjunatha
mesh_terms: D000890:Anti-Infective Agents / Q000138:chemical synthesis* / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology*; D001419:Bacteria / Q000187:drug effects; D004791:Enzyme Inhibitors / Q000138:chemical synthesis / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology; D005658:Fungi / Q000187:drug effects; D005945:Glutamine-Fructose-6-Phosphate Transaminase (Isomerizing) / Q000037:antagonists & inhibitors / Q000737:chemistry / Q000378:metabolism; D008958:Models, Molecular; D011487:Protein Conformation; D013844:Thiazoles / Q000138:chemical synthesis* / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology*
chemical_list: D000890:Anti-Infective Agents; D004791:Enzyme Inhibitors; D013844:Thiazoles; D005945:Glutamine-Fructose-6-Phosphate Transaminase (Isomerizing)