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首页> 外文期刊>International Journal of Atmospheric and Oceanic Sciences >Infrared Spectrum and Sites of Action of Sanguinarine by Molecular Mechanics and ab initio Methods
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Infrared Spectrum and Sites of Action of Sanguinarine by Molecular Mechanics and ab initio Methods

机译：血红素碱的红外光谱和作用部位的分子力学和从头算方法

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Alkaloids occupy an important position in chemistry and pharmacology. Among the various alkaloids, berberine and coralyne of the protoberberine group, sanguinarine of the benzophenanthridine group, and aristololactam-b-d-glucoside of the aristolochia group have potential to form molecular complexes with nucleic acid structures and have attracted recent attention for their prospective clinical and pharmacological utility. Sanguinarine is an alkaloid studied in the treatment of cancer cell proliferation. Found in several plants, is used in traditional medicine from several countries with Mexico and India in the natural treatment of wounds, conjunctivitis and as hallucinogen. Is a toxic quaternary ammonium salt from the group of benzylisoquinoline alkaloids. It is extracted from some plants, including bloodroot (Sanguinaria canadensis), Mexican prickly poppy (Argemone mexicana Linn) Chelidonium majus and Macleaya cordata. It is also found in the root, stem and leaves of the opium poppy but not in the capsule. Sanguinarine is a toxin that kills animal cells through its action on the Na+-K+-ATPase transmembrane protein. Due to the diverse properties of this alkaloid, via computational methods was made using quantum chemistry to try to clarify some molecular properties that characterize its main sites of action as a drug. A study was made on a molecular structure of the sanguinarine, by Molecular Mechanics, PM3, Hartree-Fock, Density Functional Theory and Moller-Plesset. For calculations a cluster of six computers was used with Prescott-256 Celeron D processors. The first principles calculations have been performed to study the equilibrium configuration of Sanguinarine molecule. Several physical properties have been calculated, including formation enthalpies, entropies, dipole moments, and the infrared emission/absorption spectrum. The results showed that the main site of molecular interaction was determined to be the hydrogen atoms. This has a strong antioxidant potential in its structure. It probably interacts with free radicals reducing their carcinogenic effect on cells. A study of the infrared spectrum complemented the paper. Absorption peaks in the infrared spectrum at 1000 cm~(-1), for calculation MP2/6-31G and, 1240 and 1450 cm~(-1) for B3LYP/6-311G ** were obtained. The MP2 and B3LYP methods showed good results for the infrared absorption spectrum. Although the base used in the MP2 method is less accurate, compared to the B3LYP whose base xxx has more accurate and broader functionalities, they are approximately equal for frequency peaks located in the 1060.6 cm~(-1 and 991.1 cm~(-1) range.
机译：生物碱在化学和药理学中占有重要地位。在各种生物碱中，原小ber碱组的小ber碱和珊瑚碱，苯甲菲啶组的血红碱和马兜铃组的马兜铃内酰胺-bd-葡萄糖苷有可能形成具有核酸结构的分子复合物，并因其前瞻性的临床和药理学而引起了近期关注效用。血红素碱是一种用于治疗癌细胞增殖的生物碱。在几种植物中发现，在墨西哥和印度等多个国家的传统医学中用于伤口，结膜炎的天然治疗以及致幻剂。是一种有毒的季铵盐，选自苄基异喹啉生物碱。它是从一些植物中提炼出来的，包括血根（Canadensis canadensis），墨西哥多刺罂粟（Argemone mexicana Linn）白屈菜和Macleaya cordata。它也存在于罂粟的根，茎和叶中，但没有在胶囊中发现。血红素碱是一种毒素，可通过其对Na + -K + -ATPase跨膜蛋白的作用杀死动物细胞。由于该生物碱的多种特性，因此通过使用量子化学的计算方法试图阐明一些表征其作为药物主要作用部位的分子特性。通过分子力学，PM3，Hartree-Fock，密度泛函理论和Moller-Plesset对血红素碱的分子结构进行了研究。为了进行计算，将六台计算机组成的集群与Prescott-256 Celeron D处理器一起使用。已经进行了第一原理计算以研究血红素碱分子的平衡构型。已经计算出几种物理性质，包括地层焓，熵，偶极矩和红外发射/吸收光谱。结果表明，分子相互作用的主要部位被确定为氢原子。这在结构上具有很强的抗氧化潜力。它可能与自由基相互作用，从而降低其对细胞的致癌作用。对红外光谱的研究对本文进行了补充。计算得到MP2 / 6-31G为1000 cm〜（-1）的红外光谱吸收峰，B3LYP / 6-311G **为1240和1450 cm〜（-1）。 MP2和B3LYP方法对红外吸收光谱显示出良好的结果。尽管MP2方法中使用的基准不太准确，但与B3LYP的基准xxx具有更准确和更广泛的功能相比，对于位于1060.6 cm〜（-1和991.1 cm〜（-1）的频率峰值，它们大约相等。范围。

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