基于结构的虚拟筛选设计、合成新型吡啶和嘧啶糖化合物作为 ERα 拮抗剂。
Design, Synthesis of New Pyridine and Pyrimidine Sugar Compounds as Antagonists Targeting the ERα via Structure-Based Virtual Screening.
机构信息
Faculty of Specific Education, Ain Shams University, Abbassia, Cairo, Egypt.
Photochemistry Department, National Research Centre, El-Behouth St, Dokki, Cairo, Egypt.
出版信息
Mini Rev Med Chem. 2019;19(5):395-409. doi: 10.2174/1389557518666180820125210.
BACKGROUND
New aryl substituted cyclohepta[b]pyridine and cyclohepta[d]pyrimidine derivatives were synthesized. The sugar hydrazones of the synthesized pyridine and pyrimidine compounds were also prepared.
METHOD
In addition, the 1,3,4-oxadiazolyl acyclic C-nucleoside analogs of the pyridine system were prepared. The hemolytic, prebiotic, anticancer and antimicrobial activities of some of the synthesized compounds were also studied. Compounds 10 and 12 showed high activity against MCF-7, HEPG-2 and HCT-116 cell lines with IC50 at range 3.56-8.55 µg/mL. In addition, the synthesized condensed thiopyrimidine derivative 10 exhibited more potent bactericidal activity while compound 7 demonstrated potent antifungal activity against Aspergillus niger. Furthermore, the synthetic compounds of the pyrimidine base promoted the growth of lactic acid bacteria.
RESULTS
The predicted binding patterns of three of the prepared derivatives as possible antagonists against ERα were investigated which showed good binding patterns.
背景
合成了新的芳基取代的环庚[b]吡啶和环庚[d]嘧啶衍生物。还制备了合成的吡啶和嘧啶化合物的糖腙。
方法
此外，还制备了吡啶体系的 1,3,4-噁二唑基无环 C-核苷类似物。还研究了一些合成化合物的溶血、前生素、抗癌和抗菌活性。化合物 10 和 12 对 MCF-7、HEPG-2 和 HCT-116 细胞系表现出高活性，IC50 在 3.56-8.55 µg/mL 范围内。此外，合成的稠合噻嘧啶衍生物 10 表现出更强的杀菌活性，而化合物 7 对黑曲霉表现出很强的抗真菌活性。此外，嘧啶碱基的合成化合物促进了乳酸菌的生长。
结果
研究了三种可能作为 ERα 拮抗剂的制备衍生物的预测结合模式，结果显示出良好的结合模式。
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