Quantitative Structure-Activity Relationship (QSAR) on New Benzothiazoles Derived Substituted Piperazine Derivatives
Authors: Al-Masoudi, Najim A.; Salih, Basil; Al-Soud, Yaseen A.
Source: Journal of Computational and Theoretical Nanoscience, Volume 8, Number 10, October 2011 , pp. 1945-1949(5)
Publisher: American Scientific Publishers
Abstract: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.
Document Type: Research Article
Publication date: 2011-10-01
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