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作为强效抗癌剂的新型四二罗利丁-1,2,3-醇类型:设计,合成和分子对接研究

Siva Kumar Gandham¹, Amit A Kudale², Tejeswara Rao Allaka³

¹Department of Chemistry, GITAM School of Science, GITAM (Deemed to be University), Gandhi Nagar, Rushikonda, Visakhapatnam, Andhra Pradesh, 530045, India.

Molecular diversity

|November 8, 2023

概括

使用四醇和三醇支架开发了新的抗癌药物. 化合物7a和7i对Hela癌细胞表现出显著的活性,表明潜在的新药发现.

科学领域:

药用化学医学化学
有机合成有机合成
药理学药理学是指药理学的学科.

背景情况:

含有pyrrolidine的1,2,3-triazole和tetrazole衍生物在药物化学中对药物发现有价值.
这些支架对于识别和优化化合物至关重要.

研究的目的:

设计和合成新型四醇-1,2,3-三醇衍生物,其中包含罗利丁部分.
评估这些新化合物对各种癌症细胞系的抗癌潜力.
为了研究合成化合物的分子相互作用和药理动力学特性.

主要方法:

合成四醇-1,2,3-三醇衍生物 (化合物7a-i).
使用IR,NMR (1H和13C) 和质谱学进行结构性表征.
在体外对Hela,MCF-7,HCT-116和HepG2细胞系进行抗癌活性评估.
分子对接研究,以预测结合相互作用.
使用瑞士ADME在中评估ADMET和物理化学性质.

主要成果:

化合物7a和7i对黑拉细胞表现出显著的抗癌活性 (分别为IC50=0.32±1.00和1.80±0.22μM),表现优于多克索鲁 (IC50=2.34±0.11μM).
化合物7h对MCF-7细胞 (IC50 = 3.20 ± 1.40 μM),7i对HCT-116细胞 (IC50 = 1.38 ± 0.06 μM),和7b对HepG2细胞 (IC50 = 0.97 ± 0.12 μM) 显示出活性.
化合物7a表现出强烈的结相互作用和-10.85 kcal/mol的对接能量,表明强大的结合亲和力.

结论:

合成的四醇结合的罗利丁-三醇显示出有前途的抗癌活性.
这些化合物具有有利于潜在药物开发的结构和物理化学特性.
需要进一步的研究,以探索它们作为新型抗癌剂的治疗潜力.

关键词:

一,二,三-三醇是什么它具有抗癌活性.对接分析对接分析美国PDB PDB 瑞士的ADMEME是瑞士的ADME.四醇是一种四醇.

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