Chemistry Africa Pub Date : 2022-04-01 , DOI: 10.1007/s42250-022-00347-y S. N. Murthy Boddapati 1 , A. Emmanuel Kola 1 , Subrahmanyam Talari 1 , Manikanta Swamy Arnipalli 1
A series of novel N-(1-(3-fluoro-4-morpholinophenyl)-1H-tetrazol-5-yl) amides (8a–8l) were synthesized and screened for their in vitro antibacterial properties against the medicinally relevant gram negative bacterial strains Staphylococcus aureus, Bacillus subtilis, Escherichia coli, and gram positive bacterial strains Enterobacter aerogenes, Pseudomonas aeruginosa, Bacillus cerus. The compounds 8d, 8i, 8j, and 8l exhibited significant antibacterial activity. The compound 8d exhibited superior activity against Enterobacter aerogenes with an MIC value of 114 ± 0.48 µg/mL and compound 8l is most potent against Bacillus subtilis with an MIC of 75 ± 0.81 µg/mL. Moreover, in the present study, we have successfully screened the designed molecules as a DNA Gyrase enzyme inhibitors using in silico studies. The molecular docking simulation studies were performed using Molegro Virtual Docker (MVD) to identify the ligands responsible for antibacterial activity. The prepared compounds 8k, 8l, 8i and 8h gained good moldock scores of −156.622, −152.025, −148.189 and 146.362 respectively. The synthesized morpholine tetrazole hybrids offer a promising, friendly substitute and should be considered as a future goal for medicinal chemists working in the area of antibacterial research.
中文翻译:
N-(1-(3-Fluoro-4-morpholinophenyl)-1H-tetrazol-5-yl) 酰胺的合成、对接和抗菌评价
合成了一系列新型N- (1-(3-fluoro-4-morpholinophenyl)-1 H -tetrazol-5-yl) 酰胺 ( 8a – 8l ) 并筛选了它们对药用相关革兰氏阴性菌的体外抗菌特性菌株有金黄色葡萄球菌、枯草芽孢杆菌、大肠杆菌和革兰氏阳性菌株产气肠杆菌、铜绿假单胞菌、蜡状芽孢杆菌。化合物8d、8i、8j和8l表现出显着的抗菌活性。复合8d对产气肠杆菌表现出优异的活性,MIC 值为 114 ± 0.48 µg/mL,化合物8l对枯草芽孢杆菌最有效,MIC 值为 75 ± 0.81 µg/mL。此外,在本研究中,我们已成功筛选出设计的分子作为 DNA 旋转酶抑制剂,用于计算机研究。使用 Molegro Virtual Docker (MVD) 进行分子对接模拟研究,以确定负责抗菌活性的配体。制备的化合物8k , 8l , 8i和8h分别获得了-156.622、-152.025、-148.189和146.362的良好模具分数。合成的吗啉四唑杂化物提供了一种有前途的、友好的替代品,应该被视为在抗菌研究领域工作的药物化学家的未来目标。