Synthesis, Urease Inhibitory Activity, Molecular Docking, Dynamics, MMGBSA and DFT Studies of Hydrazone-Schiff Bases Bearing Benzimidazole Scaffold
文献类型：期刊论文
| 作者 | Shakoor, Abdul1; Jan, Faheem2,3; Rahman, Sudais4; Ali, Mumtaz5; Ibrahim, Muhammad1; Khan, Hammad1,6; Alam, Aftab5; Khan, Ajmal7,11; Ali, Abid4; Al-Olayan, Ebtesam8 |
| 刊名 | CHEMISTRY & BIODIVERSITY
 |
| 出版日期 | 2024-11-23 |
| 页码 | 15 |
| 关键词 | Hydrazone-Schiff bases Benzimidazole Urease inhibition Spectroscopy Molecular docking |
| ISSN号 | 1612-1872 |
| DOI | 10.1002/cbdv.202402096 |
| 通讯作者 | Alam, Aftab(aaswat117@gmail.com) ; Al-Harrasi, Ahmed(aharrasi@unizwa.edu.om) ; Khan, Momin(mominkhan@awkum.edu.pk) |
| 英文摘要 | In this study, eleven hydrazone-Schiff bases bearing benzimidazole moiety were synthesized successfully via three step reactions and structures of these products were deduced by HR-ESI-MS, 1H-, and 13C-NMR spectroscopic techniques. Lastly, these derivatives were tested for their in vitro urease inhibitory potential. Six compounds among the series attributed excellent inhibition with IC50 values of 7.20 +/- 0.59 to 19.61 +/- 1.10 mu M better than the reference drug thiourea (IC50=22.12 +/- 1.20 mu M). Similarly, three derivatives showed significant while two compounds showed less inhibitory effects against the urease enzyme. The molecular docking analysis was carried out to reveal the binding modes and types of interaction taking place between protein (urease) and synthesized compounds. The Density Functional Theory (DFT) calculations were performed at B3LYP/6-311++G(d,p) to check the structure stability. For the account of intramolecular interaction, the DFT-D3 and Reduced Density Gradient (RDG) analysis were performed. Furthermore, the chemical nature of all compounds was explored by TD-DFT method using CAM-B3LYP functional with 6-311++G(d,p) basis set. The dynamic simulation as well as MMGBSA studies validated the binding affinity and stability of the ligand receptor complex, displaying main interactions contributing in the biological activity of the product derivatives. |
| 资助项目 | Researchers Supporting[RSP2024R111] ; King Saud University, and Riyadh, Saudi Arabia |
| WOS研究方向 | Biochemistry & Molecular Biology ; Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:001361212500001 |
| 出版者 | WILEY-V C H VERLAG GMBH |
| 资助机构 | Researchers Supporting ; King Saud University, and 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; Al-Harrasi, Ahmed; 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.Abdul Wali Khan Univ, Dept Zool, Mardan 23200, Khyber Pakhtunk, Pakistan 5.Univ Malakand, Dept Zool, POB 18800, Dir Lower, Khyber Pakhtunk, Pakistan 6.Univ Peshawar, Inst Chem Sci, Khyber Pakhtunkhwa 25120, Khyber Pakhtunk, Pakistan 7.Univ Nizwa, Nat & Med Sci Res Ctr, 616 Birkat Al Mauz,POB 33, Nizwa, Oman 8.King Saud Univ, Coll Sci, Dept Zool, Riyadh 11451, Saudi Arabia 9.Beni Suef Univ, Fac Sci, Bani Suwayf 62511, Egypt 10.Beni Suef Univ, Fac Sci, Mat Technol & Their applicat Lab, Bani Suwayf 62511, Egypt |
| 推荐引用方式 GB/T 7714 | Shakoor, Abdul,Jan, Faheem,Rahman, Sudais,et al. Synthesis, Urease Inhibitory Activity, Molecular Docking, Dynamics, MMGBSA and DFT Studies of Hydrazone-Schiff Bases Bearing Benzimidazole Scaffold[J]. CHEMISTRY & BIODIVERSITY,2024:15. |
| APA | Shakoor, Abdul.,Jan, Faheem.,Rahman, Sudais.,Ali, Mumtaz.,Ibrahim, Muhammad.,...&Khan, Momin.(2024).Synthesis, Urease Inhibitory Activity, Molecular Docking, Dynamics, MMGBSA and DFT Studies of Hydrazone-Schiff Bases Bearing Benzimidazole Scaffold.CHEMISTRY & BIODIVERSITY,15. |
| MLA | Shakoor, Abdul,et al."Synthesis, Urease Inhibitory Activity, Molecular Docking, Dynamics, MMGBSA and DFT Studies of Hydrazone-Schiff Bases Bearing Benzimidazole Scaffold".CHEMISTRY & BIODIVERSITY (2024):15. |
入库方式： OAI收割
来源：金属研究所
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