Rebaz Anwar Omar , Pelin Koparir , Metin Koparir , Damir A. Safin
{"title":"一种新型环丁烷衍生噻唑-硫脲混合物，对 COVID-19 和蜱传脑炎有特效：合成、表征和计算分析","authors":"Rebaz Anwar Omar , Pelin Koparir , Metin Koparir , Damir A. Safin","doi":"10.1080/17415993.2023.2260918","DOIUrl":null,"url":null,"abstract":"<div><p>In the present contribution, a novel cyclobutane-derived thiazole–thiourea hybrid 1-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)−3-(<em>p</em>-tolyl)thiourea (<strong>1</strong>), which was readily fabricated from addition of <em>p</em>-isothiocyanatotoluene to 4-(3-methyl-3-phenylcyclobutyl)thiazol-2-amine, is reported. The formation of <strong>1</strong> was firmly confirmed by the means of elemental analysis, and IR and <sup>1</sup>H NMR spectroscopy. Theoretical DFT-based computations were additionally applied to reveal the structure and electronic features of the title compound. The chemical activity of <strong>1</strong> was estimated by the reactivity descriptors and MEP surface. ADMET properties of the reported compound were predicted in silico using online services. Potential inhibition of a series of the SARS-CoV-2 and tick-borne encephalitis proteins by <strong>1</strong> was studied using molecular docking, which, in turn, allowed to reveal the ligand efficiency scores for the resulting protein–<strong>1</strong> complexes. It was established that <strong>1</strong> exhibits the best inhibition activity against Nonstructural protein 14 (N7-MTase) and tick-borne encephalitis virus (TBEV) glycoprotein amongst the studied SARS-CoV-2 and TBE proteins, respectively.</p></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":null,"pages":null},"PeriodicalIF":2.1000,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"A novel cyclobutane-derived thiazole–thiourea hybrid with a potency against COVID-19 and tick-borne encephalitis: synthesis, characterization, and computational analysis\",\"authors\":\"Rebaz Anwar Omar , Pelin Koparir , Metin Koparir , Damir A. Safin\",\"doi\":\"10.1080/17415993.2023.2260918\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>In the present contribution, a novel cyclobutane-derived thiazole–thiourea hybrid 1-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)−3-(<em>p</em>-tolyl)thiourea (<strong>1</strong>), which was readily fabricated from addition of <em>p</em>-isothiocyanatotoluene to 4-(3-methyl-3-phenylcyclobutyl)thiazol-2-amine, is reported. The formation of <strong>1</strong> was firmly confirmed by the means of elemental analysis, and IR and <sup>1</sup>H NMR spectroscopy. Theoretical DFT-based computations were additionally applied to reveal the structure and electronic features of the title compound. The chemical activity of <strong>1</strong> was estimated by the reactivity descriptors and MEP surface. ADMET properties of the reported compound were predicted in silico using online services. Potential inhibition of a series of the SARS-CoV-2 and tick-borne encephalitis proteins by <strong>1</strong> was studied using molecular docking, which, in turn, allowed to reveal the ligand efficiency scores for the resulting protein–<strong>1</strong> complexes. It was established that <strong>1</strong> exhibits the best inhibition activity against Nonstructural protein 14 (N7-MTase) and tick-borne encephalitis virus (TBEV) glycoprotein amongst the studied SARS-CoV-2 and TBE proteins, respectively.</p></div>\",\"PeriodicalId\":17081,\"journal\":{\"name\":\"Journal of Sulfur Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.1000,\"publicationDate\":\"2024-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Sulfur Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/org/science/article/pii/S1741599323000934\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Sulfur Chemistry","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/org/science/article/pii/S1741599323000934","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
A novel cyclobutane-derived thiazole–thiourea hybrid with a potency against COVID-19 and tick-borne encephalitis: synthesis, characterization, and computational analysis
In the present contribution, a novel cyclobutane-derived thiazole–thiourea hybrid 1-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)−3-(p-tolyl)thiourea (1), which was readily fabricated from addition of p-isothiocyanatotoluene to 4-(3-methyl-3-phenylcyclobutyl)thiazol-2-amine, is reported. The formation of 1 was firmly confirmed by the means of elemental analysis, and IR and 1H NMR spectroscopy. Theoretical DFT-based computations were additionally applied to reveal the structure and electronic features of the title compound. The chemical activity of 1 was estimated by the reactivity descriptors and MEP surface. ADMET properties of the reported compound were predicted in silico using online services. Potential inhibition of a series of the SARS-CoV-2 and tick-borne encephalitis proteins by 1 was studied using molecular docking, which, in turn, allowed to reveal the ligand efficiency scores for the resulting protein–1 complexes. It was established that 1 exhibits the best inhibition activity against Nonstructural protein 14 (N7-MTase) and tick-borne encephalitis virus (TBEV) glycoprotein amongst the studied SARS-CoV-2 and TBE proteins, respectively.
期刊介绍：
The Journal of Sulfur Chemistry is an international journal for the dissemination of scientific results in the rapidly expanding realm of sulfur chemistry. The journal publishes high quality reviews, full papers and communications in the following areas: organic and inorganic chemistry, industrial chemistry, materials and polymer chemistry, biological chemistry and interdisciplinary studies directly related to sulfur science.
Papers outlining theoretical, physical, mechanistic or synthetic studies pertaining to sulfur chemistry are welcome. Hence the target audience is made up of academic and industrial chemists with peripheral or focused interests in sulfur chemistry. Manuscripts that truly define the aims of the journal include, but are not limited to, those that offer: a) innovative use of sulfur reagents; b) new synthetic approaches to sulfur-containing biomolecules, materials or organic and organometallic compounds; c) theoretical and physical studies that facilitate the understanding of sulfur structure, bonding or reactivity; d) catalytic, selective, synthetically useful or noteworthy transformations of sulfur containing molecules; e) industrial applications of sulfur chemistry; f) unique sulfur atom or molecule involvement in interfacial phenomena; g) descriptions of solid phase or combinatorial methods involving sulfur containing substrates. Submissions pertaining to related atoms such as selenium and tellurium are also welcome. Articles offering routine heterocycle formation through established reactions of sulfur containing substrates are outside the scope of the journal.
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