Department of Medicinal Chemistry, Faculty of Pharmacy, Assiut University, Assiut, 71526, Egypt.
J Enzyme Inhib Med Chem. 2009 Jun;24(3):722-9. doi: 10.1080/14756360802361514.
A linear quantitative structure-activity relationship (QSAR) study that encodes various aspects of physicochemical, topological and electronic descriptors has been developed for a series of 1,3,4-thiadiazole-2-thione derivatives (1a-r and 2a-c). The carbonic anhydrase IX inhibitory activity of the candidates under study (1a-r and 2a-c) were correlated to the selected parameters using stepwise linear regression analyses to achieve the best QSAR model. Promising results were obtained with the employed tetra-parametric model indicating that the information approach used in the present investigation is quite useful for modeling carbonic anhydrase IX inhibitors.
已经为一系列 1,3,4-噻二唑-2-硫酮衍生物（1a-r 和 2a-c）建立了一个线性定量构效关系（QSAR）研究，该研究编码了物理化学、拓扑和电子描述符的各个方面。使用逐步线性回归分析将研究候选物（1a-r 和 2a-c）的碳酸酐酶 IX 抑制活性与所选参数相关联，以获得最佳 QSAR 模型。所采用的四参数模型得到了有希望的结果，表明本研究中使用的信息方法对于建模碳酸酐酶 IX 抑制剂非常有用。
