Synthesis, in vivo Biological Evaluation and Molecular Docking Study of Some Newer Oxadiazole Derivatives as Anticonvulsant, Antibacterial and Analgesic Agents.

IF 1.5 4区医学 Q4 CHEMISTRY, MEDICINAL

Current computer-aided drug design Pub Date : 2023-01-01 DOI:10.2174/1573409919666230207103707

Kavita Rana, Avijit Mazumder, Salahuddin, Anurag Agrawal, Jagdish K Sahu

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引用次数: 0

Abstract

Background: The compounds containing heterocyclic cores with O, N and/or S atoms are bioactive and valuable molecules in the field of drug discovery and development. There are several applications in different areas for the molecules having oxadiazole moiety in their structures viz. herbicides and corrosion inhibitors, electron-transport materials, polymers and luminescent materials. Hence, demand for new anticonvulsant, antibacterial and analgesic agents has turned into an imperative assignment in the area of medicinal chemistry to improve therapeutic efficacy as well as safety.

Methods: In the journey of new anticonvulsive, antibacterial and analgesic molecules with better potency, some newer Oxadiazole analogues were attained by a sequence of synthetic steps with the substituted acrylic acids. IR and ¹H-NMR spectral data were used for the structure elucidation of obtained chemical compounds. In this perspective, the anticonvulsant, antibacterial and analgesic activities were evaluated for synthetically obtained newer chemical moieties. Furthermore, a molecular docking study was performed to elucidate the binding modes of synthesized ligands in the active pockets of Cox-1/2 enzymes, DNA Gyrase and GABA inhibitors.

Results: It has been observed that all the synthetic molecules showed good analgesic activity while A1 molecule demonstrated better analgesic activity. In the case of anticonvulsant and antibacterial activity among other ligands, C1 molecule possessed profound anticonvulsant activity whereas B1 molecule showed maximum antibacterial activity and molecular docking study also endorsed the same consequences.

Conclusion: It might be recognized from the present study that prepared compounds are distinctive in lieu of their structure and noticeable biological activity. In the quest for a newer group of anticonvulsant, antibacterial and analgesic molecules, these compounds might be useful for the society.

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新型恶二唑类抗惊厥、抗菌、镇痛药物的合成、体内生物学评价及分子对接研究。

背景:含有O、N和/或S原子的杂环核心的化合物具有生物活性，在药物发现和开发领域具有重要价值。结构中含有恶二唑基团的分子在除草剂和缓蚀剂、电子输运材料、聚合物和发光材料等领域有着广泛的应用。因此，对新型抗惊厥、抗菌和镇痛药物的需求已成为药物化学领域的当务之急，以提高治疗效果和安全性。方法:在研制抗惊厥、抗菌、镇痛新分子的过程中，通过取代丙烯酸的一系列合成步骤，获得了一些新的恶二唑类似物。利用红外光谱和核磁共振光谱数据对所得化合物进行了结构分析。从这个角度来看，对合成的新化学成分的抗惊厥、抗菌和镇痛活性进行了评价。此外，我们还进行了分子对接研究，以阐明合成的配体在Cox-1/2酶、DNA Gyrase和GABA抑制剂的活性袋中的结合模式。结果:所有合成分子均表现出良好的镇痛活性，其中A1分子表现出较好的镇痛活性。在其他配体的抗惊厥和抗菌活性方面，C1分子具有较强的抗惊厥活性，而B1分子具有最大的抗菌活性，分子对接研究也证实了同样的结果。结论:从本研究中可以看出，所制备的化合物具有独特的结构和显著的生物活性。在寻找一组新的抗惊厥、抗菌和镇痛分子的过程中，这些化合物可能对社会有用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Current computer-aided drug design 医学-计算机：跨学科应用

CiteScore

3.70

自引率

5.90%

发文量

审稿时长

>12 weeks

期刊介绍： Aims & Scope Current Computer-Aided Drug Design aims to publish all the latest developments in drug design based on computational techniques. The field of computer-aided drug design has had extensive impact in the area of drug design. Current Computer-Aided Drug Design is an essential journal for all medicinal chemists who wish to be kept informed and up-to-date with all the latest and important developments in computer-aided methodologies and their applications in drug discovery. Each issue contains a series of timely, in-depth reviews, original research articles and letter articles written by leaders in the field, covering a range of computational techniques for drug design, screening, ADME studies, theoretical chemistry; computational chemistry; computer and molecular graphics; molecular modeling; protein engineering; drug design; expert systems; general structure-property relationships; molecular dynamics; chemical database development and usage etc., providing excellent rationales for drug development.