Ajloo Davood, Shabanpanah Sajede, Shafaatian Bita, Ghadamgahi Maryam, Alipour Yasin, Lashgarbolouki Taghi, Saboury Ali Akbar
School of Chemistry, Damghan University, Damghan, Iran.
School of Chemistry, Damghan University, Damghan, Iran.
Int J Biol Macromol. 2015;77:193-202. doi: 10.1016/j.ijbiomac.2015.03.016. Epub 2015 Mar 19.
Interaction of 1,3-bis(2-hydroxy-benzylidene)-urea (H2L1), 1,3-bis(2-hydroxy-3-methoxy-benzylidene)-urea (H2L2) and 1,3-bis(2-hydroxy-3-methoxy-benzylidene)-urea nickel(II) (NiL2) with calf-thymus DNA were investigated by UV-vis absorption, fluorescence emission and circular dichroism (CD) spectroscopy as well as cyclic voltammetry, viscosity measurements, molecular docking and molecular dynamics simulation. Binding constants were determined using UV-vis absorption and fluorescence spectra. The results indicated that studied Schiff-bases bind to DNA in the intercalative mode in which the metal derivative is more effective than non metals. Their interaction trend is further determined by molecular dynamics (MD) simulation. MD results showed that Ni derivative reduces oligonucleotide intermolecular hydrogen bond and increases solvent accessible surface area more than other compounds.
通过紫外可见吸收光谱、荧光发射光谱、圆二色光谱（CD）以及循环伏安法、粘度测量、分子对接和分子动力学模拟，研究了1,3-双（2-羟基苄叉基）脲（H2L1）、1,3-双（2-羟基-3-甲氧基苄叉基）脲（H2L2）和1,3-双（2-羟基-3-甲氧基苄叉基）脲镍（II）（NiL2）与小牛胸腺DNA的相互作用。使用紫外可见吸收光谱和荧光光谱测定结合常数。结果表明，所研究的席夫碱以插入模式与DNA结合，其中金属衍生物比非金属更有效。它们的相互作用趋势通过分子动力学（MD）模拟进一步确定。MD结果表明，与其他化合物相比，镍衍生物减少了寡核苷酸分子间的氢键，并增加了溶剂可及表面积。
