Thiosemicarbazone derivatives as potent antidiabetic agents: Synthesis, in vitro, molecular docking and DFT investigations
文献类型：期刊论文
| 作者 | Jan, Faheem1,2; Idris, Sana3; Waheed, Mahnoor3; Alam, Aftab4; Alasmari, Abdullah F.5; Alasmari, Fawaz5; Khan, Momin3 |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE
 |
| 出版日期 | 2024-09-05 |
| 卷号 | 1311页码:15 |
| 关键词 | Thiosemicarbazones Hydrazone-Schiff bases Diabetes mellitus alpha-glucosidase alpha-amylase DFT and molecular docking |
| ISSN号 | 0022-2860 |
| DOI | 10.1016/j.molstruc.2024.138459 |
| 通讯作者 | Alam, Aftab(aaswat117@gmail.com) ; Khan, Momin(mominkhan@awkum.edu.pk) |
| 英文摘要 | A library of thiosemicarbazones derivatives have been synthesized by multi step reactions, characterized and screened for their in vitro alpha-amylase and alpha-glucosidase inhibitory actions. Among them, three compounds including 4b (IC50 = 3.18 +/- 1.72 and 2.11 +/- 1.29 mu M), 4a (IC50 = 5.16 +/- 1.12 and 7.23 +/- 0.11 mu M), and 4 g (IC50 = 7.13 +/- 1.21 and 9.53 +/- 0.29 mu M) are found as potential dual inhibitors of alpha-amylase and alpha-glucosidase enzymes, powerfull than the standard acarbose drug (IC50 = 21.55 +/- 1.31 and 16.65 +/- 0.07 mu M). In addition, compounds 4c, 4f, 4 h, 4d, and 4e indicated significant to less inhibitory potential. Molecular docking was performed to know the binding affinities and various interactions between the synthesized compounds and targeted proteins. For the docking analysis, the protein structure of alpha-amylase was taken from the Protein Data Bank (PDB) with the code 3BAJ, derived from Homo sapiens. Meanwhile, the protein structure of alpha-glucosidase was obtained from Beta vulgaris with the PDB code 3W37. The chemical nature of the product compounds was identified using the density functional theory (DFT) method, and the calculations were performed using the B3LYP/6-311++G(d,p) method. Intramolecular interactions were explored using DFT-d3 and Reduced Density Gradient (RDG) analysis. Furthermore, the chemical nature of all the compounds was identified using TD-DFT at the CAM-B3LYP/6-311++G(d,p) method. Among the synthesized compounds, 4a, 4b, and 4g show similar inhibition activities with targeted proteins. Similar activities have been confirmed using the TD-DFT method. The energy gap between the highest occupied molecular orbitals and lowest unoccopied was found as, 6.07, 6.08, and 6.07 eV, respectively. The similarty in energy gap indicated these compounds have similiar reactivity nature. |
| 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:001237365300001 |
| 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 | Alam, Aftab; Khan, Momin |
| 作者单位 | 1.Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Liaoning, Peoples R China 3.Abdul Wali Khan Univ, Dept Chem, Mardan 23200, Pakistan 4.Univ Malakand, Dept Chem, Dir 18800, Khyber Pakhtunk, Pakistan 5.King Saud Univ, Coll Pharm, Dept Pharmacol & Toxicol, Riyadh 11451, Saudi Arabia |
| 推荐引用方式 GB/T 7714 | Jan, Faheem,Idris, Sana,Waheed, Mahnoor,et al. Thiosemicarbazone derivatives as potent antidiabetic agents: Synthesis, in vitro, molecular docking and DFT investigations[J]. JOURNAL OF MOLECULAR STRUCTURE,2024,1311:15. |
| APA | Jan, Faheem.,Idris, Sana.,Waheed, Mahnoor.,Alam, Aftab.,Alasmari, Abdullah F..,...&Khan, Momin.(2024).Thiosemicarbazone derivatives as potent antidiabetic agents: Synthesis, in vitro, molecular docking and DFT investigations.JOURNAL OF MOLECULAR STRUCTURE,1311,15. |
| MLA | Jan, Faheem,et al."Thiosemicarbazone derivatives as potent antidiabetic agents: Synthesis, in vitro, molecular docking and DFT investigations".JOURNAL OF MOLECULAR STRUCTURE 1311(2024):15. |
入库方式： OAI收割
来源：金属研究所
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