A click chemistry strategy to synthesize geraniol-coupled 1,4-disubstituted 1,2,3-triazoles and exploration of their microbicidal and antioxidant potential with molecular docking profile
A click chemistry strategy to synthesize geraniol-coupled 1,4-disubstituted 1,2,3-triazoles and exploration of their microbicidal and antioxidant potential with molecular docking profile
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DOI：
10.1007/s00044-015-1329-5
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发表时间：
2015-06-01
影响因子：
2.6
通讯作者：
Sharma, Pratibha
中科院分区：
文献类型：
--
作者：
Dubey, Nitin;Sharma, Mukesh C.;Sharma, Pratibha
本文以香叶醇为前体，利用点击化学策略，通过1,3-偶极环加成，合成了一系列新的1,2,3-三唑类化合物。对合成的化合物进行了抑菌活性和抗氧化活性的筛选。采用微量肉汤稀释法对革兰氏阳性金黄色葡萄球菌（MTCC 3160）、蜡样芽孢杆菌（MTCC 430）、革兰氏阴性大肠杆菌（MTCC 1610）和铜绿假单胞菌（MTCC 2295）进行抑菌活性评价。此外，利用DPPH法对其抗氧化性能进行了评价，表明其具有显著的自由基清除活性。并在大肠杆菌FabH （1HNJ）复合结构上进行了化合物对接研究。使用VLife MDS 3.5软件。与标准环丙沙星（-88.263 kcal/mol）相比，通过分子对接得到了5g （-80.121 kcal/mol）的显著对接分数。
The present paper elicits an unprecedented synthesis of a novel series of 1,2,3-triazole compounds using geraniol as the precursor via 1,3-dipolar cycloaddition using click chemistry strategy. All the synthesized compounds were screened to evaluate their microbicidal and antioxidant potentials. The antibacterial activity of all the new compounds was assessed by the micro-broth dilution technique against a panel of Gram-positive Staphylococcus aureus (MTCC 3160), Bacillus cereus (MTCC 430), and Gram-negative Escherichia coli (MTCC 1610) and Pseudomonas aeruginosa (MTCC 2295). Furthermore, evaluation of their antioxidative behavior manifested the remarkable free radical scavenging activity using DPPH assay. Also, the docking study of the compounds was performed on complex structure of E.coli FabH (1HNJ. pdb) using VLife MDS 3.5 software. Significant dock score of 5g (-80.121 kcal/mol) in comparison with the standard ciprofloxacin (-88.263 kcal/mol) has been figured out upon molecular docking.