Multifaceted bioactivity of thiosemicarbazide derivatives: Synthesis, characterization, and DFT investigations on inhibition of α-amylase, hydroxyl radical scavenging, and iron chelating activities with molecular docking insights
文献类型：期刊论文
| 作者 | Idris, Sana1; Jan, Faheem2,3; Waheed, Mahnoor1; Alam, Aftab4; Ibrahim, Muhammad1; Alasmari, Abdullah F.5; Alasmari, Fawaz5; Bo, Li6; Khan, Momin1 |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE
 |
| 出版日期 | 2024-05-15 |
| 卷号 | 1304页码:13 |
| 关键词 | Thiosemicarbazide alpha-amylase Anti-oxidant NMR Molecular docking DFT |
| ISSN号 | 0022-2860 |
| DOI | 10.1016/j.molstruc.2024.137669 |
| 通讯作者 | Bo, Li(boli@synu.edu.cn) ; Khan, Momin(mominkhan@awkum.edu.pk) |
| 英文摘要 | In this study, eight bioactive thiosemicarbazide derivatives (3a-h) were synthesized and characterized through (HNMR)-H-1 , (CNMR)-C-13 and Mass spectroscopic techniques. Finally, their inhibition activities against alpha-amylase and antioxidant activity were investigated. Among the synthetic series, five compounds 3 g (IC50 = 8.61 +/- 1.42 mu M) 3a (IC50 = 13.41 +/- 1.65 mu M), 3e (IC50 = 15.23 +/- 1.17 mu M), 3 h (IC50 = 17.37 +/- 0.87 mu M) and 3d (IC50 = 17.95 +/- 1.99 mu M) showed excellent inhibition by comparing with standard (acarbose, IC50 = 21.55 +/- 1.31 mu M). Similarly, in the case of iron chelating agent activity, product compounds 3a-h presented outstanding activity in the range of IC50 = 18.19 +/- 1.81 to 63.42 +/- 1.45 mu M superior than standard (EDTA, IC50 = 66.43 +/- 1.07 mu M) while in hydroxyl radical scavenging activity all the synthesized products 3a-h also showed excellent scavenging activity in the range of IC50 values 25.85 +/- 1.13 to 58.9 +/- 2.95 mu M when compared to standard vitamin C (IC50 = 60.51 +/- 1.02 mu M). We expanded our investigation to molecular interactions via a docking study, where these compounds were docked with the target protein to unveil their binding affinities and key interactions, offering additional insights into their inhibitory mechanisms. The chemical nature of the synthesized compounds was revealed through density functional theory (DFT) calculations at B3LYP/6-311++G(d,p). Intramolecular hydrogen bonding was explored using DFT-d3 and reduced density gradient (RDG) analysis. Additionally, various reactivity parameters were investigated through TD-DFT at the CAM-B3LYP/6-311++G(d,p) method. |
| 资助项目 | King Saud University, Riyadh, Saudi Arabia[RSP2024R335] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:001178848900001 |
| 出版者 | ELSEVIER |
| 资助机构 | King Saud University, Riyadh, Saudi Arabia |
| 源URL |  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Bo, Li; Khan, Momin |
| 作者单位 | 1.Abdul Wali Khan Univ, Dept Chem, Mardan 23200, Pakistan 2.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China 3.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Liaoning, Peoples R China 4.Univ Malakand, Dept Chem, POB 18800, Khyber Pakhtunkhwa, Pakistan 5.King Saud Univ, Coll Pharm, Dept Pharmacol & Toxicol, Riyadh 11451, Saudi Arabia 6.Shenyang Normal Univ, Inst Catalysis Energy & Environm, Coll Chem & Chem Engn, Shenyang 110034, Peoples R China |
| 推荐引用方式 GB/T 7714 | Idris, Sana,Jan, Faheem,Waheed, Mahnoor,et al. Multifaceted bioactivity of thiosemicarbazide derivatives: Synthesis, characterization, and DFT investigations on inhibition of α-amylase, hydroxyl radical scavenging, and iron chelating activities with molecular docking insights[J]. JOURNAL OF MOLECULAR STRUCTURE,2024,1304:13. |
| APA | Idris, Sana.,Jan, Faheem.,Waheed, Mahnoor.,Alam, Aftab.,Ibrahim, Muhammad.,...&Khan, Momin.(2024).Multifaceted bioactivity of thiosemicarbazide derivatives: Synthesis, characterization, and DFT investigations on inhibition of α-amylase, hydroxyl radical scavenging, and iron chelating activities with molecular docking insights.JOURNAL OF MOLECULAR STRUCTURE,1304,13. |
| MLA | Idris, Sana,et al."Multifaceted bioactivity of thiosemicarbazide derivatives: Synthesis, characterization, and DFT investigations on inhibition of α-amylase, hydroxyl radical scavenging, and iron chelating activities with molecular docking insights".JOURNAL OF MOLECULAR STRUCTURE 1304(2024):13. |
入库方式： OAI收割
来源：金属研究所
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