title: 2-Aminothiazole derivatives as antimycobacterial agents: Synthesis, characterization, in vitro and in silico studies.
abstract: A series of 2-aminothiazole derivatives with a wide range of substitutions at 2-, 4- and 5-positions were designed and synthesized using Hantzsch thiazole synthesis. These compounds were evaluated for their inhibitory potential against Mycobacterium tuberculosis (Mtb), H37Rv. The compound, 7n showed high antimycobacterial activity with MIC value of 6.25 μM and the succeeding compounds, 7b, 7e and 7f also exhibited antimycobacterial activity with MIC value of 12.50 μM. Docking studies of these molecules with β-Ketoacyl-ACP Synthase (KasA) protein of Mtb have been carried out to understand the mechanism of antimycobacterial action. The compound, 7n showed good interaction with KasA protein with the Ki value of 0.44 μM.
authors.affiliation: Department of Chemistry, Pondicherry University, Puducherry 605 014, India.
authors.forename: Parameshwar
authors.initials: P
authors.lastname: Makam
authors.affiliation: Department of Chemistry, Pondicherry University, Puducherry 605 014, India. Electronic address: tharani.che@pondiuni.edu.in.
authors.forename: Tharanikkarasu
authors.initials: T
authors.lastname: Kannan
mesh_terms: D000995:Antitubercular Agents / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*; D003198:Computer Simulation; D018360:Crystallography, X-Ray; D066298:In Vitro Techniques; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D021241:Spectrometry, Mass, Electrospray Ionization; D013844:Thiazoles / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*
chemical_list: D000995:Antitubercular Agents; D013844:Thiazoles; C004483:2-aminothiazole
keywords: 2-Aminothiazole; Docking studies; Drug like molecule; Mycobacterium tuberculosis; Tuberculosis; β-Ketoacyl-ACP Synthase