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Theoretical and experimental verification of molecular properties of novel benzamide derivatives using computational platforms and in vitro antibacterial activity
Medicinal Chemistry Research ( IF 2.6 ) Pub Date : 2021-01-05 , DOI: 10.1007/s00044-020-02671-9
Poonam M. Wanjari , Santosh N. Mokale , Avinash V. Bharati , Vishwas N. Ingle

A series of N-(benzo[d]oxazol-2-ylcarbamothioyl)-2/4-substituted benzamides were synthesized by the reaction of 2-aminobenzoxazole with apposite benzoyl isothiocyanate. The structure of the newly synthesized compounds was confirmed by chemical tests, elemental (C, H, N, and S), and spectral (IR, 1H NMR, 13C NMR, and mass) analysis. All the synthesized compounds were evaluated experimentally for their antibacterial activity against Gram-positive and Gram-negative bacteria. The test results show moderate to potent antibacterial activity compared to the standard drug. The binding interactions of newly synthesized ligand and protein were correlated using a molecular docking study using a binding pocket of GlcN-6-P synthase.



中文翻译:

使用计算平台和体外抗菌活性对新型苯甲酰胺衍生物的分子性质进行理论和实验验证

通过2-氨基苯并恶唑与适当的异硫氰酸苯甲酰基酯的反应,合成了一系列的N-(苯并[ d ]恶唑-2-基氨基甲硫基)-2 / 4-取代的苯甲酰胺。通过化学测试,元素(C,H,N和S)和光谱(IR,1 H NMR,13 C NMR和质量)分析确认了新合成化合物的结构。实验评估了所有合成的化合物对革兰氏阳性和革兰氏阴性细菌的抗菌活性。与标准药物相比,测试结果显示出中等至有效的抗菌活性。使用分子对接研究,使用GlcN-6-P合酶的结合口袋,使新合成的配体与蛋白质的结合相互作用相关。

更新日期:2021-01-05
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