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首页> 美国卫生研究院文献>Frontiers in Chemistry >Synthesis in-Vitro and in Silico Studies of Azo-Based Calix4arenes as Antibacterial Agent and Neuraminidase Inhibitor: A New Look Into an Old Scaffold
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Synthesis in-Vitro and in Silico Studies of Azo-Based Calix4arenes as Antibacterial Agent and Neuraminidase Inhibitor: A New Look Into an Old Scaffold

机译：偶氮基杯4芳烃作为抗菌剂和神经氨酸酶抑制剂的合成体外和计算机模拟研究：旧支架的新外观

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摘要

Calixarene derivatives are reported as potential therapeutic agents. Azo derivatives of calixarenes have not been given much consideration to explore their biomedical applications. In the present study, some azo-based derivatives of calix[4]arene were synthesized and characterized and their antibacterial and antiviral potentials were studied. The mono azo products of sulphanilamide, sulfaguanidine and 2-methyl-4-aminobenzoic acid showed good activity against bacterial strains with minimum inhibition concentration values ranging from 0.97 to 62.5 μg/mL. For mono azo products, the diazotized salt was applied as a limiting reagent. The use of calix[4]arene and sodium acetate trihydrate in 1:3 (molar ratio) helped in partial substitution. Molecular docking was performed to see the interaction of the designed compounds with two bacterial and one viral (neuraminidase) receptor. Some of the derivatives showed good interaction with the active site of bacterial and neuraminidase enzymes through hydrogen, hydrophobic and pi-pi interactions, and could inhibit the activity of the selected enzymes.
机译：据报道，杯芳烃衍生物是潜在的治疗剂。杯芳烃的偶氮衍生物尚未得到充分考虑以探索其生物医学应用。在本研究中，合成并表征了杯形[4]芳烃的一些基于偶氮的衍生物，并研究了它们的抗菌和抗病毒潜力。磺胺，磺胺胍和2-甲基-4-氨基苯甲酸的单偶氮产物对细菌菌株表现出良好的活性，最小抑菌浓度范围为0.97至62.5μg/ mL。对于单偶氮产物，将重氮化盐用作限制试剂。以1：3（摩尔比）使用杯[4]芳烃和乙酸钠三水合物有助于部分取代。进行分子对接以观察设计的化合物与两种细菌和一种病毒（神经氨酸酶）受体的相互作用。一些衍生物通过氢，疏水和pi-pi相互作用与细菌和神经氨酸酶的活性位点表现出良好的相互作用，并可能抑制所选酶的活性。

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