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Quantitative Structure-Activity Relationship (QSAR) on New Benzothiazoles Derived Substituted Piperazine Derivatives

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Several derivatives of N-(2-(4-(benzothiazol-2-yl)piperazin-1-yl)-2-oxoethyl)benzamides 2a-l and three analogues of thioureas 3a-c have been theoretically investigated by applying semiempirical molecular orbital theory and density functional theory (B3LYP/6-31G**) to obtain approximate minimum energy structures, as well as the DZVP basis set. A quantitative structure–activity relationship (QSAR) of the same series has been studied. The amide substituents are: R = 4-Ph, 4-Cl-2-nitro-Ph, ClCH2, 2-OEt, benzo[1,3]dioxole; 2-thiophene; 2-furane, 2-pyrrolidine, N-piperidine, N-methyl-piperazine, and -(1-benzyl-2-ethyl-4-nitro-1H-imidazol-5-ylthio) group.
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Keywords: 2-(3,4-DIMETHOXYPHENYL)-5-FLUORO-BENZOTHIAZOLE (DMFB); 2-PIPERAZINO-BENZOTHIAZOLES; QSAR; SEMI-EMPIRICAL AM1 METHOD

Document Type: Research Article

Publication date: 2011-10-01

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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