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Mannich bases of hydroxycoumarins: synthesis, DFT/QTAIM computational study and assessment of biological activity
RSC Advances ( IF 3.9 ) Pub Date : 2021-09-22 , DOI: 10.1039/d1ra04611j J Sergio Durand-Niconoff 1 , Erik Ortiz-Blanco 1 , Gabriela Sosa-Ortiz 2 , José L Olivares-Romero 3 , Enrique Juárez-Aguilar 4 , Eva Luz Montoya-Hernández 4 , Cynthia Fernández-Pomares 5 , Ricardo Tovar-Miranda 1 , María Eugenia Castro 6 , Francisco J Melendez 7 , Tomás Guerrero 1
RSC Advances ( IF 3.9 ) Pub Date : 2021-09-22 , DOI: 10.1039/d1ra04611j J Sergio Durand-Niconoff 1 , Erik Ortiz-Blanco 1 , Gabriela Sosa-Ortiz 2 , José L Olivares-Romero 3 , Enrique Juárez-Aguilar 4 , Eva Luz Montoya-Hernández 4 , Cynthia Fernández-Pomares 5 , Ricardo Tovar-Miranda 1 , María Eugenia Castro 6 , Francisco J Melendez 7 , Tomás Guerrero 1
Affiliation
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The synthesis of six Mannich bases derived from hydroxycoumarins was carried out in moderate yields, two of these derivatives were described for the first time. Conformational analysis was performed through DFT theoretical calculations explaining the formation of stable six membered rings based on intramolecular hydrogen bonds within the structure. These findings were correlated with the antiproliferative activity. The biological activity of the Mannich bases through their antiproliferative activity in the HeLa cancer cell line is described for the first time, showing that the compounds were able to inhibit proliferation in cervical cancer by more than 60%. Likewise, the theoretical modeling of the photophysical properties was realized with promising results, showing that the HOMO–LUMO energies of the new compounds present the lowest electronic gap values for those with donor groups in their structure, which makes them potential fluorophores.
中文翻译：
羟基香豆素的曼尼希碱基：合成、DFT/QTAIM 计算研究和生物活性评估
由羟基香豆素衍生的六种曼尼希碱基的合成以中等收率进行，其中两种衍生物首次被描述。通过 DFT 理论计算进行构象分析，解释了基于结构内分子内氢键形成稳定的六元环。这些发现与抗增殖活性相关。首次描述了曼尼希碱基通过其在 HeLa 癌细胞系中的抗增殖活性的生物活性，表明该化合物能够抑制宫颈癌的增殖超过 60%。同样，光物理特性的理论建模也取得了可喜的成果，
更新日期：2021-09-22
中文翻译：
羟基香豆素的曼尼希碱基：合成、DFT/QTAIM 计算研究和生物活性评估
由羟基香豆素衍生的六种曼尼希碱基的合成以中等收率进行，其中两种衍生物首次被描述。通过 DFT 理论计算进行构象分析，解释了基于结构内分子内氢键形成稳定的六元环。这些发现与抗增殖活性相关。首次描述了曼尼希碱基通过其在 HeLa 癌细胞系中的抗增殖活性的生物活性，表明该化合物能够抑制宫颈癌的增殖超过 60%。同样，光物理特性的理论建模也取得了可喜的成果，
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