CAJ | 학술논문

运用紫外吸收光谱法研究了苯胺取代白叶藤碱衍生物与小牛胸腺 DNA 的结合作用；光谱实验结果表明，衍生物可能是以嵌插方式与小牛胸腺 DNA 结合。并运用 Surflex-dock 方法对衍生物与双链 DNA 的相互作用进行了分子对接研究，分析了小分子和受体的结合模式；对接结果表明，化合物插入到双螺旋 DNA 的碱基对中间，化合物与双链 DNA 的主要通过π-π堆积作用来相互结合。紫外实验和分子对接理论研究结果一致，两者相互补充，能够从实验和理论两方面协同研究药物分子与 DNA之间的相互作用。
운용자외흡수광보법연구료분알취대백협등감연생물여소우흉선 DNA 적결합작용；광보실험결과표명，연생물가능시이감삽방식여소우흉선 DNA 결합。병운용 Surflex-dock 방법대연생물여쌍련 DNA 적상호작용진행료분자대접연구，분석료소분자화수체적결합모식；대접결과표명，화합물삽입도쌍라선 DNA 적감기대중간，화합물여쌍련 DNA 적주요통과π-π퇴적작용래상호결합。자외실험화분자대접이론연구결과일치，량자상호보충，능구종실험화이론량방면협동연구약물분자여 DNA지간적상호작용。
Cryptolepine is a naturally occurring indoloquinoline alkaloid isolated from the roots of Cryptolepis sanguinolenta. This compound and its hydrochloride salt possess interesting biological properties and have been used as antimalarial drugs in Central and Western Africa for centuries. Further mechanistic investigation demonstrated that cryptolepine could interact with DNA through intercalation and consequently interfere with the catalytic activity of topoisomerase II. In this paper, the binding of aniline-substituted Cryptolepine derivatives with double-stranded DNA were investigated by means of ultraviolet absorption spectrometry. Spectrometric results indicated that these derivatives bind with calf-thymus DNA presumably via an intercalation mechanism, accompanied with large bathochromic shifts (2 ~ 12) nm, remarkable hypochromicities (44 % ~ 67 %), and medium binding constant (0.43 ~ 0.92 ×10-5 /M-1). The docking on these derivatives and duplex DNA was studied by Surflex-dock software, the binding mode was also discussed. It is identified that these derivatives intercalated into the base-pairs, and reacted with DNA mainly by π-π interaction with medium Surflex-dock scores (7.03 ~7.74). The results also indicated that the functional groups of aniline substituent will affect the binding abilities. Both ultraviolet absorption spectroscopy and molecular docking model are complimentary to each other for the investigation of the interaction mode and binding abilities between DNA and synthetic derivatives from the experimental and theoretical view.