Promising iron(II) complexes of curcumins: designing, density functional theory, and molecular docking,Journal of Physical Organic Chemistry

当前位置： X-MOL 学术 › J. Phys. Org. Chem. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Promising iron(II) complexes of curcumins: designing, density functional theory, and molecular docking
Journal of Physical Organic Chemistry ( IF 1.9 ) Pub Date : 2021-02-09 , DOI: 10.1002/poc.4196
Ajay Kumar ₁ , Vinod Kumar ₂ , Kamlesh Kumari ₃ , Pallavi Jain ₄ , Nagendra Kumar Kaushik ₅ , Prashant Singh ₆

Affiliation

Curcumin is the key compound of turmeric and was identified as diferuloylmethane. It can be administered through various routes like orally and inhalation. It is hydrophobic, and the bioavailability for oral administration of curcumin is low. It is an important biological promising compound and used for the treatment of patients' suffering from atherosclerosis, colon cancer, hypercholesteremia, inflammatory bowel disease, pancreatic cancer, and so forth. The work aims to design the iron(II) complexes of curcumin and its derivatives. The designed complexes were studied by the density functional theory (DFT) approach for their stability and were investigated based on IR spectra using Gaussian 9.0. Further, curcumin and the iron (II) complexes were explored for their biological potency as inhibitors against the main protease of SARS-CoV-2, as well as for antimicrobial and antioxidant activities using molecular docking with the iGemDock. Based on the results, it has been observed that among the iron(II) complexes of curcumin, C1 showed promising biological activities against tyrosinase kinase and the main protease of SARS-CoV-2 as well as satisfactory action against Escherichia coli.

中文翻译：

姜黄素铁（II）复合物：设计、密度泛函理论和分子对接

姜黄素是姜黄的关键化合物，被鉴定为二铁酰甲烷。它可以通过多种途径给药，如口服和吸入。它是疏水的，口服姜黄素的生物利用度低。它是一种重要的生物有前景的化合物，用于治疗动脉粥样硬化、结肠癌、高胆固醇血症、炎症性肠病、胰腺癌等患者。该工作旨在设计姜黄素及其衍生物的铁 (II) 配合物。通过密度泛函理论 (DFT) 方法研究设计的配合物的稳定性，并使用 Gaussian 9.0 基于红外光谱进行研究。此外，还探索了姜黄素和铁 (II) 复合物作为 SARS-CoV-2 主要蛋白酶抑制剂的生物效力，以及使用与 iGemDock 进行分子对接的抗菌和抗氧化活性。结果表明，在姜黄素的铁 (II) 络合物中，C1 对酪氨酸酶激酶和 SARS-CoV-2 的主要蛋白酶显示出良好的生物活性，并具有令人满意的抗大肠杆菌。

更新日期：2021-02-09

点击分享查看原文

点击收藏

阅读更多本刊最新论文本刊介绍/投稿指南11