Design of Cyclobut-3-Ene-1,2 Dione Derivatives as Anti-tubercular Agents

Q4 Pharmacology, Toxicology and Pharmaceutics

Current Enzyme Inhibition Pub Date : 2024-01-25 DOI:10.2174/0115734080266495231208045622

R. N., K. Bhuvaneshwaran, P. A, N.J. Thulasiraman, M. Bhavani, R. Aysvaryah, S. Arunkumar

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引用次数: 0

Abstract

Recent studies have shown modified cyclobutene derivatives as potent anti- tubercular agents, and the discovery of drugs against strains of Mycobacterium tuberculosis is still a crucial challenge in the modern world. The objective of the present study is to design and perform molecular docking studies and in-silico analysis of some novel cyclobut-3-ene-1,2 Dione derivatives with the aim of creating new, potential Mtb ATP synthase inhibitors. The structures of 24 compounds of diamino-substituted cyclobut-3-ene-1,2 Dione derivatives against Mtb ATP synthase were drawn using ChemSketch. Further, molecular docking and in-silico studies for the prediction of drug-likeness and pharmacokinetic parameters were carried out. The docking studies of the novel compounds were done, and they had a better docking score with a good binding affinity towards the protein molecule. The synthesized compounds also comply with the in-silico prediction of drug-likeness and pharmacokinetic parameters and have shown good activity against Mtb ATP synthase. The current study shows that the cyclobut-3-ene-1,2 Dione derivatives can serve as a better lead molecule against Mtb ATP synthase and can be involved in further drug discovery

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设计作为抗结核药物的环丁-3-炔-1,2-二酮衍生物

最近的研究表明，改性环丁烯衍生物是有效的抗结核药物，而发现抗结核分枝杆菌菌株的药物仍然是当今世界面临的一项重要挑战。本研究的目的是设计并对一些新型环丁烯-3-烯-1,2-二酮衍生物进行分子对接研究和水下分析，以创造新的、潜在的 Mtb ATP 合成酶抑制剂。对新型化合物进行了对接研究，结果表明这些化合物的对接得分较高，与蛋白质分子的结合亲和力较好。目前的研究表明，环丁烯-3-烯-1,2-二酮衍生物可作为抗 Mtb ATP 合酶的更好的先导分子，并可参与进一步的药物发现。

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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.