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首页> 外文期刊>Archiv der Pharmazie >3,4-Disubstituted-1,2,3,4,5,6,7,8-octahydroquinazoline-2-thiones: synthesis, antimicrobial evaluation and QSAR investigations using Hansch analysis.
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3,4-Disubstituted-1,2,3,4,5,6,7,8-octahydroquinazoline-2-thiones: synthesis, antimicrobial evaluation and QSAR investigations using Hansch analysis.

机译：3,4-二取代-1,2,3,4,5,6,7,8-八氢喹唑啉-2-硫酮：合成，抗菌评估和使用Hansch分析进行QSAR研究。

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摘要

The 3,4-disubstituted-1,2,3,4,5,6,7,8-octahydroquinazoline-2-thione derivatives were synthesized and characterized by physicochemical and spectral means, and the results of antimicrobial study of these compounds against Staphylococcus aureus, Escherichia coli, and Candida albicans by tube dilution method indicated that 4-(4-chlorophenyl)-3-(4-nitrophenylsulfonyl)-1,2,3,4,5,6,7,8-octahydroquinazoline -2-thione 6 and 4-(4-fluorophenyl)-3-(4-nitrophenylsulfonyl)-1,2,3,4,5,6,7,8-octahydroquinazoline -2-thione 12 were the most potential ones. Further, the QSAR studies by Hansch analysis applied to find out the correlation between physicochemical characteristics of synthesized compounds with antimicrobial activity demonstrated the contribution of electronic parameter, total energy (Te) and the topological parameter (valence second order molecular connectivity index (2 chi v). Excellent statistically significant models were developed by Hansch approach (r2 = 0.828-0.898) for the three microorganisms under study. The cross-validated r2 (q2), which is an indication of the predictive capability of the model for all cases was also very good (q2 = 0.776-0.875).
机译：合成了3,4-二取代-1,2,3,4,5,6,7,8-八氢喹唑啉-2-硫酮衍生物，并通过理化和光谱方法对其进行了表征，并对这些化合物对葡萄球菌进行了抗菌研究。金黄色葡萄球菌，大肠杆菌和白色念珠菌通过试管稀释法表明4-（4-氯苯基）-3-（4-硝基苯基磺酰基）-1,2,3,4,5,6,7,8-八氢喹唑啉-2-硫酮6和4-（4-氟苯基）-3-（4-硝基苯基磺酰基）-1,2,3,4,5,6,7,8-八氢喹唑啉-2-硫酮12是最有潜力的。此外，通过Hansch分析进行的QSAR研究发现了具有抗菌活性的合成化合物的理化特性之间的相关性，证明了电子参数，总能量（Te）和拓扑参数（价二阶分子连接指数（2 chi v ）。通过Hansch方法（r2 = 0.828-0.898）为所研究的三种微生物开发了出色的具有统计学意义的模型，交叉验证的r2（q2）也表明了该模型在所有情况下的预测能力非常好（q2 = 0.776-0.875）。

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