新型苯并咪唑大分子的分子对接研究

Q3 Materials Science

Macromolecular Symposia Pub Date : 2025-02-17 DOI:10.1002/masy.202400232

Nuaman F. Alheety, Bilal J. M. Aldahham, Noureddine Raouafi, Ahmed M. Mohammed, Mustafa A. Alheety, Rafaâ Besbes

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引用次数: 0

摘要

成功制备了具有生物活性的苯并咪唑衍生物。以水合肼为原料，分别与2-巯基苯并咪唑（MBI）和5-甲氧基-2-巯基苯并咪唑（MMBI）反应，合成了化合物2-肼基苯并咪唑（N1）和5-甲氧基-2-肼基苯并咪唑（N2）。这两种化合物用来制备化合物N3-N11。用物理和光谱技术对合成的化合物进行了表征。合成化合物的分子对接表明，化合物N5、N10和N11具有良好的抗肿瘤性能。此外，理论研究证明，本研究合成的化合物均具有良好的亲脂性，亲脂性范围为0.132 ~ 3.739。

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Molecular Docking Studies of Novel Benzimidazole Macromolecules

Biologically active benzimidazole derivatives are successfully prepared. The produced compound 2-hydrazinobenzimidazole (N1) and 5-methoxy-2-hydrazinobenzimidazole (N2) have been synthesized via reacting aqueous hydrazine with 2-mercaptobenzimidazole (MBI) and 5-methoxy-2-mercaptobenzimidazole (MMBI), respectively. These two compounds are used to prepare the compounds N3–N11. The synthesized compounds are characterized by physical and spectroscopic techniques. Molecular docking of synthesized compounds indicates that compound N5, N10, and N11 have good antitumor properties. Furthermore, the theoretical studies prove that all the synthetic compounds in the study showed good lipophilicity, with a range of 0.132–3.739.

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来源期刊

Macromolecular Symposia Materials Science-Polymers and Plastics

CiteScore

1.50

自引率

0.00%

发文量

226

期刊介绍： Macromolecular Symposia presents state-of-the-art research articles in the field of macromolecular chemistry and physics. All submitted contributions are peer-reviewed to ensure a high quality of published manuscripts. Accepted articles will be typeset and published as a hardcover edition together with online publication at Wiley InterScience, thereby guaranteeing an immediate international dissemination.