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Intercalation of a flavonoid, silibinin into DNA base pairs: Experimental and theoretical approach.
Journal of Molecular Recognition ( IF 2.3 ) Pub Date : 2019-09-18 , DOI: 10.1002/jmr.2812 Suma K Pawar 1 , Seetharamappa Jaldappagari 1
Journal of Molecular Recognition ( IF 2.3 ) Pub Date : 2019-09-18 , DOI: 10.1002/jmr.2812 Suma K Pawar 1 , Seetharamappa Jaldappagari 1
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Polyphenols are secondary plant metabolites, which have received much attention because of their potential health benefits. Silibinin (SIL) is a well-known naturally occurring flavonolignan, which is extensively used in treating a wide variety of diseases as a dietary supplement as well as a prescribed drug. The mechanism of binding of SIL to calf thymus DNA (ctDNA) was investigated by employing multispectroscopic techniques, viz., absorption, fluorescence, and circular dichroism besides viscosity measurements and docking studies. Analysis of fluorescence results indicated that SIL has interacted with ctDNA and quenched its intensity through static quenching mechanism. The binding constant at room temperature was found to be 2.48×104 mol-1 , suggesting moderate binding affinity between SIL and ctDNA. The hypochromicity observed in the absorption spectra of ctDNA in the presence of SIL revealed the intercalation of SIL into ctDNA base pairs. Further, the intercalative mode of binding between SIL and ctDNA was confirmed by viscosity measurements and molecular docking studies. The outcome of present study helps to decipher the interaction mechanism between SIL and DNA at physiological pH, which further assists in the design of a new analogue for better therapeutic effects.
中文翻译：
将类黄酮、水飞蓟宾插入 DNA 碱基对：实验和理论方法。
多酚是植物次生代谢物，因其潜在的健康益处而备受关注。水飞蓟宾 (SIL) 是一种众所周知的天然黄酮木脂素，作为膳食补充剂和处方药广泛用于治疗多种疾病。除了粘度测量和对接研究外，通过采用多光谱技术，即吸收、荧光和圆二色性，研究了 SIL 与小牛胸腺 DNA (ctDNA) 结合的机制。荧光结果分析表明，SIL与ctDNA相互作用，通过静态猝灭机制猝灭其强度。发现室温下的结合常数为 2.48×104 mol-1，表明 SIL 和 ctDNA 之间的结合亲和力适中。在 SIL 存在的情况下，在 ctDNA 的吸收光谱中观察到的低色素性揭示了 SIL 嵌入到 ctDNA 碱基对中。此外，通过粘度测量和分子对接研究证实了 SIL 和 ctDNA 之间的嵌入结合模式。本研究的结果有助于破译 SIL 和 DNA 在生理 pH 下的相互作用机制，这进一步有助于设计一种新的类似物以获得更好的治疗效果。
更新日期：2019-12-13
中文翻译：
将类黄酮、水飞蓟宾插入 DNA 碱基对：实验和理论方法。
多酚是植物次生代谢物，因其潜在的健康益处而备受关注。水飞蓟宾 (SIL) 是一种众所周知的天然黄酮木脂素，作为膳食补充剂和处方药广泛用于治疗多种疾病。除了粘度测量和对接研究外，通过采用多光谱技术，即吸收、荧光和圆二色性，研究了 SIL 与小牛胸腺 DNA (ctDNA) 结合的机制。荧光结果分析表明，SIL与ctDNA相互作用，通过静态猝灭机制猝灭其强度。发现室温下的结合常数为 2.48×104 mol-1，表明 SIL 和 ctDNA 之间的结合亲和力适中。在 SIL 存在的情况下，在 ctDNA 的吸收光谱中观察到的低色素性揭示了 SIL 嵌入到 ctDNA 碱基对中。此外，通过粘度测量和分子对接研究证实了 SIL 和 ctDNA 之间的嵌入结合模式。本研究的结果有助于破译 SIL 和 DNA 在生理 pH 下的相互作用机制，这进一步有助于设计一种新的类似物以获得更好的治疗效果。
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