Ahmed Zaki Lafta , Yeliz Kaya , Ayşe Erçağ , Yunus Zorlu , Savaş Kaya , Avni Berisha
{"title":"基于查耳酮的新型单硫代二氢腙和双硫代二氢腙:合成、晶体结构、抗氧化性和理论评价","authors":"Ahmed Zaki Lafta , Yeliz Kaya , Ayşe Erçağ , Yunus Zorlu , Savaş Kaya , Avni Berisha","doi":"10.1080/17415993.2024.2324882","DOIUrl":null,"url":null,"abstract":"<div><p>This study describes the synthesis of novel chalconethiocarbohydrazones derived from 2′-hydroxychalcone and thiocarbohydrazide as potential drugs. The monothiocarbohydrazone (M1) and bisthiocarbohydrazone (M2) compounds were obtained by condensing thiocarbohydrazide with 2′-hydroxychalcone [1-(2-hydroxyphenyl)−3-phenyl-2-propen-1-one] at 1/1 and 1/2 mol ratios. The synthesized compounds were characterized by elemental analysis, <sup>1</sup>H NMR, FT-IR and UV-Vis spectroscopic techniques. The crystal structures of M1 and M2 were solved using single crystal X-ray diffraction method. The total antioxidant capacities of synthesized thiocarbohydrazones were determined by Cupric Reducing Antioxidant Capacity (CUPRAC) method. It was investigated also the radical scavenging activities of these compounds with 2,2-Diphenyl-1-picrylhydrazyl (DPPH) method. When compared to standard compound Trolox, both of the compounds showed good antioxidant activity. For the new compounds, Conceptual Density Functional Theory (CDFT) computations were performed to compute important quantum chemical reactivity descriptors. The chemical reactivities of the studied chemical systems were compared via well-known electronic structure rules of CDFT. Experimentally determined antioxidant activities of the synthesized compounds were supported with Molecular Docking analyses.</p></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"45 3","pages":"Pages 346-363"},"PeriodicalIF":2.1000,"publicationDate":"2024-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Chalcone-based novel mono and bisthiocarbohydrazone: synthesis, crystal structure, antioxidant property and theoretical evaluation\",\"authors\":\"Ahmed Zaki Lafta , Yeliz Kaya , Ayşe Erçağ , Yunus Zorlu , Savaş Kaya , Avni Berisha\",\"doi\":\"10.1080/17415993.2024.2324882\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>This study describes the synthesis of novel chalconethiocarbohydrazones derived from 2′-hydroxychalcone and thiocarbohydrazide as potential drugs. The monothiocarbohydrazone (M1) and bisthiocarbohydrazone (M2) compounds were obtained by condensing thiocarbohydrazide with 2′-hydroxychalcone [1-(2-hydroxyphenyl)−3-phenyl-2-propen-1-one] at 1/1 and 1/2 mol ratios. The synthesized compounds were characterized by elemental analysis, <sup>1</sup>H NMR, FT-IR and UV-Vis spectroscopic techniques. The crystal structures of M1 and M2 were solved using single crystal X-ray diffraction method. The total antioxidant capacities of synthesized thiocarbohydrazones were determined by Cupric Reducing Antioxidant Capacity (CUPRAC) method. It was investigated also the radical scavenging activities of these compounds with 2,2-Diphenyl-1-picrylhydrazyl (DPPH) method. When compared to standard compound Trolox, both of the compounds showed good antioxidant activity. For the new compounds, Conceptual Density Functional Theory (CDFT) computations were performed to compute important quantum chemical reactivity descriptors. The chemical reactivities of the studied chemical systems were compared via well-known electronic structure rules of CDFT. Experimentally determined antioxidant activities of the synthesized compounds were supported with Molecular Docking analyses.</p></div>\",\"PeriodicalId\":17081,\"journal\":{\"name\":\"Journal of Sulfur Chemistry\",\"volume\":\"45 3\",\"pages\":\"Pages 346-363\"},\"PeriodicalIF\":2.1000,\"publicationDate\":\"2024-05-03\",\"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/S1741599324000060\",\"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/S1741599324000060","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Chalcone-based novel mono and bisthiocarbohydrazone: synthesis, crystal structure, antioxidant property and theoretical evaluation
This study describes the synthesis of novel chalconethiocarbohydrazones derived from 2′-hydroxychalcone and thiocarbohydrazide as potential drugs. The monothiocarbohydrazone (M1) and bisthiocarbohydrazone (M2) compounds were obtained by condensing thiocarbohydrazide with 2′-hydroxychalcone [1-(2-hydroxyphenyl)−3-phenyl-2-propen-1-one] at 1/1 and 1/2 mol ratios. The synthesized compounds were characterized by elemental analysis, 1H NMR, FT-IR and UV-Vis spectroscopic techniques. The crystal structures of M1 and M2 were solved using single crystal X-ray diffraction method. The total antioxidant capacities of synthesized thiocarbohydrazones were determined by Cupric Reducing Antioxidant Capacity (CUPRAC) method. It was investigated also the radical scavenging activities of these compounds with 2,2-Diphenyl-1-picrylhydrazyl (DPPH) method. When compared to standard compound Trolox, both of the compounds showed good antioxidant activity. For the new compounds, Conceptual Density Functional Theory (CDFT) computations were performed to compute important quantum chemical reactivity descriptors. The chemical reactivities of the studied chemical systems were compared via well-known electronic structure rules of CDFT. Experimentally determined antioxidant activities of the synthesized compounds were supported with Molecular Docking analyses.
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.