Department of Studies in Chemistry, Mangalore University, Mangalagangothri, Karnataka 574 199, India; SeQuent Scientific Limited, No. 120 A&B, Industrial Area, Baikampady, New Mangalore, Karnataka 575 011, India.
Eur J Med Chem. 2013 Oct;68:394-404. doi: 10.1016/j.ejmech.2013.07.019. Epub 2013 Aug 14.
A new series of 3-acetyl-2-aryl-2H/methyl-5-[3-(6-methylpyridinyl)]-2,3-dihydro-[1,3,4]-oxadiazole derivatives were synthesized from 6-methyl nicotinate through a multistep reaction sequence. The structures of newly synthesized compounds were established on the basis of elemental analysis, IR, 1H NMR, 13C NMR and mass spectral data. Three dimensional structure of the compound 5f was further confirmed by single crystal X-ray analysis. All the synthesized compounds were screened for their antimicrobial activity and antioxidant activity. The final compounds were subjected to molecular docking studies for the inhibition of enzyme L-glutamine: D-fructose-6-phosphate amidotransferase [GlcN-6-P] (EC 2.6.1.16). The in silico molecular docking results are matching with the in vitro studies and they may be considered as good inhibitor of GlcN-6-P synthase.6-methylpyridine.
通过多步反应序列，从 6- 甲基烟酰胺合成了一系列新的 3-乙酰基-2-芳基-2H/甲基-5-[3-(6- 甲基吡啶基)]-2,3-二氢-[1,3,4]-恶二唑衍生物。根据元素分析、IR、1H NMR、13C NMR 和质谱数据确定了新合成化合物的结构。通过单晶 X 射线分析进一步证实了化合物 5f 的三维结构。对所有合成的化合物进行了抗菌活性和抗氧化活性筛选。最后将化合物进行了分子对接研究，以抑制酶 L-谷氨酰胺：D-果糖-6-磷酸酰胺转移酶 [GlcN-6-P]（EC 2.6.1.16）。计算机分子对接结果与体外研究结果相匹配，它们可能被认为是 GlcN-6-P 合酶的良好抑制剂。6- 甲基吡啶。
