作为潜在抗菌剂的新型 3,5,6-三氯吡啶-2-基衍生物的合成、计算机辅助 ADMET 预测和分子对接,Journal of the Chinese Chemical Society

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作为潜在抗菌剂的新型 3,5,6-三氯吡啶-2-基衍生物的合成、计算机辅助 ADMET 预测和分子对接
Journal of the Chinese Chemical Society ( IF 1.6 ) Pub Date : 2022-06-25 , DOI: 10.1002/jccs.202200211
Saad R. El‐Zemity ₁ , Mohamed E. I. Badawy ₁ , Kareem E. E. Esmaiel ₁ , Mai M. Badr ₂

Affiliation

合成了 3,5,6-Trichloropyridin-2-yl 衍生物并测试了抗微生物活性。^从1 H-NMR、¹³ C-NMR 和 MS 技术的正确准确光谱和分析数据推断化学结构。检查并筛选了这些化合物对蜡状芽孢杆菌(G+)、金黄色葡萄球菌(G+)、大肠杆菌(G-) 和铜绿假单胞菌(G-)的体外抗菌活性。此外，这些化合物被评估为抗白色念珠菌的念珠菌活性剂。化合物5、7和8 _ _对细菌的抵抗力优于标准。在体外实验和计算机研究中，这些化合物被证明对细菌和念珠菌最有效。已经模拟了许多与物理化学性质、药物相似性和 ADMET 参数相关的参数。Lipinski 的参数评估表明，合成的化合物在生物膜中具有良好的渗透性和良好的胃肠道吸收（Log S-4.06 至 -5.77 和 PSA <140)。与作为靶蛋白的青霉素结合蛋白 2a (PDB: 1VQQ) 和羊毛甾醇 14-α 脱甲基酶 (PDB 1EA1) 的活性位点的分子对接表明，大多数化合物显示出最小的结合能并且对活性口袋具有良好的亲和力每种酶。这是第一篇描述基于 3,5,6-trichloropyridin-2-yl 的分子衍生物的抗菌特性的文章。

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Synthesis, computer-aided ADMET prediction, and molecular docking of novel 3,5,6-trichloropyridin-2-yl derivatives as potential antimicrobial agents

3,5,6-Trichloropyridin-2-yl derivatives were synthesized and tested for antimicrobial activity. The chemical structures were inferred from the correct accurate spectroscopic and analytical data of the ¹H-NMR, ¹³C-NMR, and MS techniques. The compounds were examined and screened for their in vitro antibacterial activity against Bacillus cereus (G+), Staphylococcus aureus (G+), Escherichia coli (G−), and Pseudomonas aeruginosa (G−). In addition, the compounds were evaluated as candidacidal agents against Candida albicans. Compounds 5, 7, and 8 were superior against bacteria to the standard. In both in vitro experiments and in silico studies, these compounds proved to be the most effective against bacteria and candida. A number of parameters relating to the physicochemical properties, drug-likeness, and ADMET parameters have been simulated. Lipinski's parameter assessment showed that the synthesized compounds had good permeability in biological membranes and good gastrointestinal absorption (Log S of −4.06 to −5.77 and PSA <140). Molecular docking to the active sites of penicillin-binding protein 2a (PDB: 1VQQ), and lanosterol 14-alpha demethylase (PDB 1EA1), as target proteins, revealed that most compounds displayed minimal binding energy and have a good affinity toward the active pocket of each enzyme. This is the first article to describe the antimicrobial properties of 3,5,6-trichloropyridin-2-yl-based molecules derivatives.

更新日期：2022-06-25

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