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首页> 外文期刊>Der Pharma Chemica: journal for medicinal chemistry, pharmaceutical chemistry and computational chemistry >Synthesis and molecular modeling studies of novel tert-butyl 2, 4- disubstituted carboxamido phenylcarbamate derivatives and evaluation of their antimicrobial activity
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Synthesis and molecular modeling studies of novel tert-butyl 2, 4- disubstituted carboxamido phenylcarbamate derivatives and evaluation of their antimicrobial activity

机译：新型2,4-二取代羧酰胺基苯基氨基甲酸叔丁酯衍生物的合成与分子模型研究及其抗菌活性

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摘要

A new series of novel tert-butyl 2,4-disubstituted carboxamido phenylcarbamate derivatives were synthesized and evaluated for their biological activities against three gram positive bacteria viz; Bacillus licheniformis, Bacillus subtilis, Staphylococcus aureus, three gram negative bacteria viz; Escherichia coli, Klebsiella pneumonia, Pseudomonas aeruginosa & four fungi strains viz; Aspergilus niger, Candida albicance, Fusarium oxysporum, Fusarium solani. All compounds were characterized by IR , 1H NMR, 13C NMR, MS and elemental analysis. Among all the title compounds 6b, 6c, 6e, 6g & 6h displayed the most potent antimicrobial activity. The compounds 6b & 6e showed highest antibacterial effect with respect to standard ciprofloxacin. The remaining analogues were showed good to moderate antibacterial activity. The compounds 6b, 6c & 6e showed promising antifungal activity with respect to standard Nystatin. The molecular docking studies were performed to newly synthesized carbamates (6a-k) into the active site of Mycobacterium tuberculosis enoyl reductase (InhA) complexed with 1-cyclohexyl-N-(3,5- dichlorophenyl)-5-oxopyrrolidine-3-carboxamide (2H7M), Candida albicans dihydrofolate reductase complexed with NADPH and 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP115A) (3QLS) to determine the probable binding modes.
机译：合成了一系列新的新颖的2,4-二取代的叔丁基羧酰胺基苯基氨基甲酸叔丁酯，并评估了它们对三克阳性细菌的生物学活性。地衣芽孢杆菌，枯草芽孢杆菌，金黄色葡萄球菌，三克阴性细菌。大肠埃希菌，肺炎克雷伯菌，铜绿假单胞菌和四种真菌菌株。黑曲霉，白色念珠菌，尖孢镰刀菌，茄形镰刀菌。所有化合物均通过IR，1H NMR，13C NMR，MS和元素分析进行​​表征。在所有标题化合物中，6b，6c，6e，6g和6h显示出最有效的抗菌活性。相对于标准环丙沙星，化合物6b和6e表现出最高的抗菌作用。其余类似物显示出良好至中等的抗菌活性。相对于标准制霉菌素，化合物6b，6c和6e显示出有希望的抗真菌活性。对新合成的氨基甲酸酯（6a-k）进入与1-环己基-N-（3,5-二氯苯基）-5-氧吡咯烷-3-羧酰胺络合的结核分枝杆菌烯酰还原酶（InhA）的活性位点进行了分子对接研究（2H7M），白色念珠菌二氢叶酸还原酶与NADPH和6-甲基-5- [3-甲基-3-（3,4,5-三甲氧基苯基）but-1-yn-1-yl]嘧啶-2,4-的复合物二胺（UCP115A）（3QLS）确定可能的结合模式。

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