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Synthesis, molecular docking and ADME prediction of some new benzimidazole carboxamidines derivatives as antimicrobial agents
Medicinal Chemistry Research ( IF 2.6 ) Pub Date : 2020-09-05 , DOI: 10.1007/s00044-020-02621-5
Meryem Erol , Ismail Celik , Ozlem Temiz-Arpaci , Hakan Goker , Fatma Kaynak-Onurdag , Suzan Okten

In this study, 15 new 1H-benzimidazole-5-carboxamidine derivative compounds that could be new antimicrobial agents were synthesized and their antimicrobial activities were determined using the microdilution method. When the activity results were examined, it was observed that the antibacterial effects of the new benzimidazole derivatives were weaker than standard drugs, but some derivatives showed significant efficacy against MRSA and VREF with the value of MIC: 8 µg/ml compared to reference drugs. The antifungal effects of the compounds were found to be weaker compared to the reference drugs. Molecular docking studies of compounds and reference drugs used were performed against PBP4 and the active and allosteric site of PBP2a, and estimated ADME profiles were calculated. In addition, 2D and 3D interactions of N10, one of the most effective antimicrobial compounds compared to reference drugs, were demonstrated in both sites.



中文翻译:

一些新的苯并咪唑羧am衍生物作为抗菌剂的合成,分子对接和ADME预测

在这项研究中,有15个新的1 H合成了可能是新型抗菌剂的-苯并咪唑-5-甲酰胺衍生物,并采用微量稀释法对其抗菌活性进行了测定。检查活性结果后,观察到新的苯并咪唑衍生物的抗菌作用比标准药物弱,但某些衍生物对MRSA和VREF具有显着的功效,MIC值为8 µg / ml,与参考药物相比。与参考药物相比,发现该化合物的抗真菌作用较弱。针对PBP4以及PBP2a的活性和变构位点进行了化合物和参考药物的分子对接研究,并计算了估计的ADME谱。此外,N10的2D和3D交互,

更新日期:2020-09-06
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