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设计、合成的 -杂芳基取代的加兰酰胺衍生物的分子对接研究及其抗菌评估。

Design, molecular docking study of synthesised -heteroaryl substituted gallamide derivatives and their antibacterial assessment.

机构信息

Department of Pharmaceutical Chemistry, School of Pharmaceutical Sciences, Siksha 'O' Anusandhan (Deemed to be University), Bhubaneswar, Odisha, India.

Central Research Laboratory, Institute of Medical Sciences and SUM Hospital, Siksha 'O' Anusandhan Deemed to be University, Bhubaneswar, Odisha, India.

出版信息

Nat Prod Res. 2022 Nov;36(21):5575-5583. doi: 10.1080/14786419.2021.2022662. Epub 2022 Feb 1.

Abstract

A series of -heteroaryl substituted Gallamide derivatives were synthesised and the obtained structures were further confirmed by different spectral studies. For antibacterial activity, the synthesised compounds were evaluated against three UTI (Urinary Tract Infection) bacterial strains including and . Furthermore, the designed compounds were docked with bacterial DNA gyrase and dihydropteroate synthase. All the compounds had shown good inhibition against whereas compound has produced significant inhibition at 28 and 26 mm against and respectively. The MIC value of the conjugate and was 3.12 and 6.25 μg/mL against and respectively. Compound 3,4,5-trihydroxy--(4-(-(5-methyl isoxazol-3-yl) sulfamoyl) phenyl)benzamide had shown the highest binding energy against both the targets along with good antibacterial action.

摘要

一系列的 -杂芳基取代的 Gallamide 衍生物被合成,所得结构进一步通过不同的光谱研究得到证实。对于抗菌活性,合成的化合物被评估对三种 UTI(尿路感染)细菌株,包括 和 。此外,设计的化合物与细菌 DNA 回旋酶和二氢喋呤合成酶对接。所有化合物对 均显示出良好的抑制作用,而化合物 在 28 和 26 mm 时对 和 分别产生显著抑制。缀合物 和 的 MIC 值分别为 3.12 和 6.25 μg/mL 对抗 和 。化合物 3,4,5-三羟基--(4-(-(5-甲基异恶唑-3-基)磺酰胺基)苯基)苯甲酰胺 对两个靶标都表现出最高的结合能,同时具有良好的抗菌作用。

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