Identification of bisindolylmethane-hydrazone hybrids as novel inhibitors of beta-glucuronidase, DFT, and in silico SAR intimations

Taha Muhammad; Ismail Nor Hadiani; Imran Syahrul; Anouar El Hassane; Ali Muhammad; Jamil Waqas; Uddin Nizam; Kashif Syed Muhammad

首页> 外文期刊>RSC Advances >Identification of bisindolylmethane-hydrazone hybrids as novel inhibitors of beta-glucuronidase, DFT, and in silico SAR intimations

【24h】

Identification of bisindolylmethane-hydrazone hybrids as novel inhibitors of beta-glucuronidase, DFT, and in silico SAR intimations

机译：鉴别邻吲哚基甲烷 - 腙杂交物作为β-葡萄糖醛酸酶，DFT和硅SAR intimation的新型抑制剂

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

The present study involves the synthesis of bisindolylmethane-hydrazone hybrids, 1-30, in a three-step reaction sequence, followed by evaluation against beta-glucuronidase enzyme. The IC50 values for the potent compounds were in the range from 0.10 to 83.50 mu M. Compound, a trihydroxy analog was found to be the most potent derivative, having an IC50 value of 0.10 +/- 0.001 mM. Molecular docking revealed that the active compounds could fit perfectly into the binding groove of beta-D-glucuronidase. The presence of hydroxyl groups on the aromatic side chain proved to be the single most important factor that contributed toward the inhibitory potential of these compounds. On the other hand, the imino group of the hydrazone linkage displayed interactions with the side chain carboxyl oxygen (O epsilon 2) of Asp207. The high inhibitory potential of these compounds could be associated with these strong hydrogen bonds. Structures of all the synthesized compounds were confirmed using modern spectroscopic methods.

机译：本研究涉及在三步反应序列中合成双吲哚基甲烷 - 腙杂交物，1-30，然后评价β-葡糖醛酶酶。效溶化合物的IC 50值在0.10至83.50μmM中的范围内。化合物，三羟基类似物被发现是最有效的衍生物，具有0.10 +/- 0.001mm的IC 50值。分子对接表明，活性化合物可以完全符合β-D-葡糖醛酸酶的结合槽。在芳族侧链上存在羟基的存在是对这些化合物的抑制潜力有助于促进这些化合物的最重要因素。另一方面，腙键的亚氨基与ASP207的侧链羧基（O ePsilon 2）的相互作用显示。这些化合物的高抑制潜力可能与这些强氢键有关。使用现代光谱法确认所有合成化合物的结构。

著录项

来源
《RSC Advances》 |2016年第4期|共14页
作者
Taha Muhammad; Ismail Nor Hadiani; Imran Syahrul; Anouar El Hassane; Ali Muhammad; Jamil Waqas; Uddin Nizam; Kashif Syed Muhammad;
展开▼
作者单位

Univ Teknol MARA UiTM Atta Ur Rahman Inst Nat Prod Discovery Bandar Puncak Alam 42300 Selangor Malaysia;

Univ Teknol MARA UiTM Atta Ur Rahman Inst Nat Prod Discovery Bandar Puncak Alam 42300 Selangor Malaysia;

Univ Teknol MARA UiTM Atta Ur Rahman Inst Nat Prod Discovery Bandar Puncak Alam 42300 Selangor Malaysia;

Prince Sattam Bin Abdulaziz Univ Dept Chem Coll Sci &

Humanities Al Kharij 11942 Saudi Arabia;

COMSATS Inst Informat Technol Ctr Adv Drug Res Abbottabad 22060 Kpk Pakistan;

Univ Sindh Jamshoro Inst Adv Res Studies Chem Sci Hyderabad 76080 Pakistan;

Batterje Med Coll Sci &

Technol Jeddah 21442 Saudi Arabia;

Univ Sindh Jamshoro Inst Adv Res Studies Chem Sci Hyderabad 76080 Pakistan;

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类化学;
关键词

相似文献

外文文献
中文文献
专利

1. Identification of bisindolylmethane-hydrazone hybrids as novel inhibitors of beta-glucuronidase, DFT, and in silico SAR intimations [J] . Taha Muhammad, Ismail Nor Hadiani, Imran Syahrul, RSC Advances . 2016,第4期

机译：鉴别邻吲哚基甲烷 - 腙杂交物作为β-葡萄糖醛酸酶，DFT和硅SAR intimation的新型抑制剂
2. Computational investigations of three main drugs and their comparison with synthesized compounds as potent inhibitors of SARS-CoV-2 main protease (M pro): DFT, QSAR, molecular docking, and in silico toxicity analysis [J] . Ranjan K. Mohapatra, Lina Perekhoda, Mohammad Azam, Journal of King Saud University . 2021,第2期

机译：三种主要药物的计算研究及其与合成化合物的比较作为SARS-COV-2主要蛋白酶的有效抑制剂（M Pro ）：DFT，QSAR，分子对接，以及硅毒性分析
3. Repurposing benzimidazole and benzothiazole derivatives as potential inhibitors of SARS-CoV-2: DFT, QSAR, molecular docking, molecular dynamics simulation, and in-silico pharmacokinetic and toxicity studies [J] . Ranjan K. Mohapatra, Kuldeep Dhama, Amr Ahmed El–Arabey, Journal of King Saud University . 2021,第8期

机译：将苯并咪唑和苯并噻唑衍生物作为SARS-COV-2的潜在抑制剂：DFT，QSAR，分子对接，分子动力学模拟和 In-silico：斜体>药代动力学和毒性研究
4. Natural Products as Potential Inhibitors for SARS-CoV-2 Papain-Like Protease: An in Silico Study [C] . Jesus Alvarado-Huayhuaz, Fabian Jimenez, Gerson Cordova-Serrano, Brazilian Symposium on Bioinformatics . 2020

机译：天然产物作为SARS-COV-2蛋白酶样蛋白酶的潜在抑制剂：Silico研究中的一个
5. In Silico Simulation of ABC Transporter Function and Identification of Potential Inhibitors. [D] . McCormick, James. 2017

机译：在计算机模拟中，ABC转运蛋白功能和潜在抑制剂的鉴定。
6. In Silico Screening Alanine Mutation and DFT Approaches for Identification of NS2B/NS3 Protease Inhibitors [O] . R. Balajee, V. Srinivasadesikan, M. Sakthivadivel, 2016

机译：在计算机筛选丙氨酸突变和DFT方法鉴定NS2B / NS3蛋白酶抑制剂。
7. Identification of potential inhibitors of SARS-CoV-2 from Artemisia annua compounds by In silico evaluation and their density functional theory (DFT) [O] . Abdirahman ELMI, Ahmed Said MOHAMED, Nazia SIDDIQUI, 2021

机译：用硅评价鉴定蒿属植物的SARS-COV-2潜在抑制剂及其密度泛函理论（DFT）

Identification of bisindolylmethane-hydrazone hybrids as novel inhibitors of beta-glucuronidase, DFT, and in silico SAR intimations

摘要

著录项

相似文献

相关主题

期刊订阅