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首页> 外文期刊>Der Pharma Chemica: journal for medicinal chemistry, pharmaceutical chemistry and computational chemistry >A theoretical analysis of the relationships between electronic structure and HIV-1 integrase inhibition and antiviral activity o f a series of naphthyridinone derivatives
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A theoretical analysis of the relationships between electronic structure and HIV-1 integrase inhibition and antiviral activity o f a series of naphthyridinone derivatives

机译：一系列萘啶酮衍生物的电子结构与HIV-1整合酶抑制与抗病毒活性之间关系的理论分析

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A Density Functional Theory study was carried out t o find relationships between the electronic structu re and antiviral activity, integrase inhibition and protei n binding effects in a series of naphthyridinone de rivatives. Statistically significant equations were obtained f or antiviral and integrase inhibition, and the corr esponding 2D pharmacophores were built. These pharmacophores can be employed to select the atoms for future synthes is of more active compounds. In the case of protein binding ef fects no statistically significant results were obt ained. For this last case it is suggested that the experimental num erical results correspond to different action mecha nisms.
机译：进行了密度泛函理论研究，以发现一系列萘啶酮衍生物中的电子结构与抗病毒活性，整合酶抑制和蛋白质结合作用之间的关系。获得具有统计学意义的抗病毒和整合酶抑制方程，并建立了相应的二维药效团。这些药效团可用于选择原子，以用于未来合成更具活性的化合物。在蛋白质结合作用的情况下，没有获得统计学上显着的结果。对于后一种情况，建议实验数值结果对应于不同的作用机理。

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