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Synthesis, Characterization, Antioxidant Activity of β-diketonates, and Effects of Coordination to Copper(II) Ion on their Activity: DNA, BSA Interactions and Molecular Docking Study
Medicinal Chemistry ( IF 1.9 ) Pub Date : 2021-05-31 , DOI: 10.2174/1573406415666191024102520 Nenad Joksimović 1 , Jelena Petronijević 1 , Nenad Janković 1 , Marijana Kosanić 2 , Dušan Milivojević 3 , Milan Vraneš 4 , Aleksandar Tot 4 , Zorica Bugarčić 1
中文翻译：
β-二酮酸酯的合成，表征，抗氧化活性以及与铜（II）离子配位对其活性的影响：DNA，BSA相互作用和分子对接研究
更新日期：2021-05-24
Medicinal Chemistry ( IF 1.9 ) Pub Date : 2021-05-31 , DOI: 10.2174/1573406415666191024102520 Nenad Joksimović 1 , Jelena Petronijević 1 , Nenad Janković 1 , Marijana Kosanić 2 , Dušan Milivojević 3 , Milan Vraneš 4 , Aleksandar Tot 4 , Zorica Bugarčić 1
Affiliation
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Background: In order to make some progress in discovering the more effective way to eliminate ROS which cause the oxidative stress in organism in humans and bearing in mind the fact that ethyl-2-hydroxy-4-aryl(alkyl)-4-oxo-2-butenoates (β-diketonates) belong to a class of biologically active compounds, series of β-diketonates were synthesized, characterized, and tested to evaluate there antioxidant activity. Further, to investigate how coordination to copper(II) ion affects the activity of β-diketonates, appropriate complexes were synthesized and characterized.
Methods: All complexes were characterized by UV-Vis, IR, and EPR spectroscopy, MS spectrometry, and elemental analysis. Fluorescence spectroscopic method was used for investigations of the interactions between biomacromolecules (DNA or BSA) and compound 2E. Viscosity measurements and molecular docking study were performed to confirm the mode of interactions between DNA and BSA and compound 2E. Results: Scavenging activity on DPPH radical revealed that compounds 2A, 2B, and 2E possess largest free radical scavenging, comparable to standard while results of superoxide anion scavenging activities of tested samples showed that maximum scavenging activity (IC50=168.92 μg/mL) was found for 2E, very similar to standard ascorbic acid, followed by 2B and 2G. Results of the interactions between biomacromolecules and 2E indicated that 2E has the affinity to displace EB from the EB-DNA complex through intercalation [Ksv = (3.7 ± 0.1) × 103 M-1], while Ka value obtained via titration of BSA with 2E [Ka = (4.2 ± 0.2) × 105 M-1], support the fact that the significant amount of the drug could be transported and distributed through the cells.中文翻译：
β-二酮酸酯的合成，表征，抗氧化活性以及与铜（II）离子配位对其活性的影响：DNA，BSA相互作用和分子对接研究
背景：为了在发现更有效的方法中消除引起人体有机物氧化应激的ROS并取得进展，同时牢记乙基-2-羟基-4-芳基（烷基）-4-氧代- 2-丁烯酸酯（β-二酮酸酯）属于一类生物活性化合物，合成，表征和测试了一系列β-二酮酸酯，以评估其抗氧化活性。此外，为了研究与铜（II）离子的配位如何影响β-二酮酸酯的活性，合成并表征了合适的配合物。
方法：通过紫外-可见，红外和EPR光谱，MS光谱和元素分析对所有配合物进行表征。荧光光谱法用于研究生物大分子（DNA或BSA）与化合物2E之间的相互作用。进行了粘度测量和分子对接研究，以确认DNA与BSA和化合物2E之间的相互作用方式。结果：对DPPH自由基的清除活性表明化合物2A，2B和2E具有最大的自由基清除能力，与标准品相当，而测试样品的超氧阴离子清除活性结果显示最大清除活性（IC 50 = 168.92μg/ mL）。发现2E与标准抗坏血酸非常相似，其次是2B和2G。生物大分子与2E相互作用的结果表明，2E具有通过插层从EB-DNA复合物中置换EB的亲和力[K sv =（3.7±0.1）×10 3 M -1 ]，而K a是通过滴定法获得的值BSA与2E [K一个=（4.2±0.2）×10 5中号-1]支持以下事实：大量药物可以通过细胞运输和分布。
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