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STRUCTURAL FEATURE STUDY OF FUROXAN DERIVATIVES AS POTENT ANTI-TRYPANOSOMATID AGENTS: QSAR APPROACH

期刊名字: Indian Drugs (Vol.53, No. 9)

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论文作者 : ;

起始页码 : 12-21

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论文摘要

Two-dimensional quantitative structure–activity relationship (QSAR) studies of anti-trypanosomatid, furoxan alkylnitrate derivatives have been carried out. This study aims at establishing a quantitative structure activity relationship between furoxan alkylnitrate molecule and their anti-trypanosomatid property. A statistically best QSAR model was obtained with a correlation coefficient r2 of 0.8559, cross validation coefficient, q2 of 0.8072 and pred_r2 value of 0.8217. Various 2D descriptors were calculated and used in the present analysis. The descriptors SdssS (sulfone) count and SdsNE-index suggested that sulphone and NO2 groups at the R1 and R2 positions of furoxan moiety will increases anti-trypanosomatid activity. It will be useful to build a QSAR model to correlate the properties of new untested furoxan derivatives with their anti-trypanosomatid activity.

更新日期: 2017-07-22 20:09:34