Synthesis, In-silico and In-vitro Antimycobacterial Studies on Novel Benzofuran Derivatives

Q4 Pharmacology, Toxicology and Pharmaceutics

Current Enzyme Inhibition Pub Date : 2022-08-25 DOI:10.2174/1573408018666220802113450

B. Thorat, D. E. Shelke, S. Dhabarde, Suraj N. Mali

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Abstract

Benzofurans, an interesting heterocyclic compound, are available abundantly in nature and show a wider range of pharmacological activities. Moreover, in recent years this moeity has been found to have strong antituberculosis potential. Considering the importance of this moiety in the field of medicinal chemistry, we have synthesized a few benzofuran derivatives. These derivatives were also characterized by standard spectroscopic methods. Synthesized compounds were observed for their anti-tuberculosis activity using microplate Alamar Blue assay (MABA) assay and found to have a minimum of 100 (μg/mL) of minimum inhibitory concentration (MIC) values. Moreover, our molecular docking analyses depicted strong inhibitory potential against a popular TB target, Decaprenylphosphoryl-β-d-ribose 2′-epimerase (DprE1), a crucial enzyme for cell wall synthesis. Compound 9e was found to have a strong binding energy score of -148.47 kcal/mol against the selected targets (PDB id: 6HEZ). All compounds were also found to possess drug-likeness characteristics when checked with Lipinski's filter.

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新型苯并呋喃衍生物的合成、硅内及体外抑菌研究

苯并呋喃是一种有趣的杂环化合物，在自然界中含量丰富，具有广泛的药理活性。此外，近年来发现该分子具有很强的抗结核潜力。考虑到这部分在药物化学领域的重要性，我们合成了一些苯并呋喃衍生物。这些衍生物也用标准光谱方法进行了表征。用微孔板Alamar Blue法(MABA)观察合成的化合物的抗结核活性，发现其最低抑制浓度(MIC)值至少为100 (μg/mL)。此外，我们的分子对接分析显示，对常见的结核病靶标decaprenylphospyl -β-d-ribose 2 ' - epimase (DprE1)具有很强的抑制潜力，DprE1是细胞壁合成的关键酶。化合物9e对所选靶标(PDB id: 6HEZ)具有-148.47 kcal/mol的强结合能。当用利平斯基过滤器检查时，所有化合物也被发现具有药物相似的特征。

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来源期刊

Current Enzyme Inhibition Pharmacology, Toxicology and Pharmaceutics-Drug Discovery

CiteScore

1.30

自引率

0.00%

发文量

期刊介绍： Current Enzyme Inhibition aims to publish all the latest and outstanding developments in enzyme inhibition studies with regards to the mechanisms of inhibitory processes of enzymes, recognition of active sites, and the discovery of agonists and antagonists, leading to the design and development of new drugs of significant therapeutic value. Each issue contains a series of timely, in-depth reviews written by leaders in the field, covering a range of enzymes that can be exploited for drug development. Current Enzyme Inhibition is an essential journal for every pharmaceutical and medicinal chemist who wishes to have up-to-date knowledge about each and every development in the study of enzyme inhibition.