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首页> 外文期刊>RSC Advances >Conformational stability, spectroscopic signatures and biological interactions of proton pump inhibitor drug lansoprazole based on structural motifs
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Conformational stability, spectroscopic signatures and biological interactions of proton pump inhibitor drug lansoprazole based on structural motifs

机译：基于结构基序的质子泵抑制剂药物兰索拉唑的构象稳定性，光谱特征和生物学相互作用

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Structure based biological and chemical properties of Lansoprazole (LSP) have been studied by spectroscopic and quantum chemical methods. The geometrical parameters of the title compound obtained by DFT calculation are compared with single crystal XRD data. The conformational flexibility of the title compound has been discussed on the basis of the potential energy profile achieved from the rotation of various groups present in the molecule and the minimum energy conformer has been determined. The spectroscopic fingerprints are studied by variety of experiments (IR, Raman, UV, and NMR). Normal mode analysis is performed to assign the vibrational frequencies according to the potential energy distribution (PED). Simulation of infrared and Raman spectra has led to an excellent overall agreement with the observed spectral patterns by refinement of scale factors. TD-DFT approach is used to investigate the excited states of molecule and prediction of electronic absorption spectra. The 1H nuclear magnetic resonance (NMR) chemical shifts of the molecule are calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. Prediction of Activity Spectra analysis (PASS) of the title compound has been done to explore several biological and toxic effects with high probability. The lipophilicity and aqueous solubility have been calculated to get insight into cell membrane penetration and drug absorption processes in biological systems. The molecular docking is performed to identify the binding energy of the ligand with the active site of protein. These studies show that several sites in the molecule are crucial for bonding and these results lead us to the conclusion that the compound might be metabolized by human protein. Electron density-based local reactivity descriptors such as Fukui functions have been calculated to describe the chemical reactivity sites within the molecule.
机译：兰索拉唑（LSP）的基于结构的生物学和化学性质已通过光谱和量子化学方法进行了研究。将通过DFT计算获得的标题化合物的几何参数与单晶XRD数据进行比较。已经基于由分子中存在的各个基团的旋转获得的势能曲线讨论了标题化合物的构象柔性，并且已经确定了最小能量构象子。通过各种实验（红外，拉曼，紫外和核磁共振）研究了光谱指纹。执行正常模式分析以根据势能分布（PED）分配振动频率。红外和拉曼光谱的模拟通过比例因子的细化，已与观察到的光谱模式实现了极好的总体一致性。 TD-DFT方法用于研究分子的激发态并预测电子吸收光谱。通过不依赖于轨距的原子轨道（GIAO）方法计算了分子的 1 H核磁共振（NMR）化学位移，并与实验结果进行了比较。已经完成了标题化合物的活性谱分析（PASS）的预测，以高可能性地探索几种生物学和毒性作用。已经计算出亲脂性和水溶性，以深入了解生物系统中细胞膜的渗透和药物吸收过程。进行分子对接以鉴定配体与蛋白质活性位点的结合能。这些研究表明，分子中的几个位点对于键合至关重要，这些结果使我们得出结论，该化合物可能被人类蛋白质代谢。已经计算出基于电子密度的局部反应性描述符（例如Fukui函数）来描述分子内的化学反应性位点。

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