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首页> 外文期刊>International Journal of Molecular Sciences >Double Variational Binding—(SMILES) Conformational Analysis by Docking Mechanisms for Anti-HIV Pyrimidine Ligands
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Double Variational Binding—(SMILES) Conformational Analysis by Docking Mechanisms for Anti-HIV Pyrimidine Ligands

机译：抗HIV嘧啶配体的对接机理的双变异结合-（SMILES）构象分析

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Variational quantitative binding–conformational analysis for a series of anti-HIV pyrimidine-based ligands is advanced at the individual molecular level. This was achieved by employing ligand-receptor docking algorithms for each molecule in the 1,3-disubstituted uracil derivative series that was studied. Such computational algorithms were employed for analyzing both genuine molecular cases and their simplified molecular input line entry system (SMILES) transformations, which were created via the controlled breaking of chemical bonds, so as to generate the longest SMILES molecular chain (LoSMoC) and Branching SMILES (BraS) conformations. The study identified the most active anti-HIV molecules, and analyzed their special and relevant bonding fragments (chemical alerts), and the recorded energetic and geometric docking results (i.e., binding and affinity energies, and the surface area and volume of bonding, respectively). Clear computational evidence was also produced concerning the ligand-receptor pocket binding efficacies of the LoSMoc and BraS conformation types, thus confirming their earlier presence (as suggested by variational quantitative structure-activity relationship, variational-QSAR) as active intermediates for the molecule-to-cell transduction process.
机译：在个体分子水平上，对一系列基于抗艾滋病毒嘧啶的配体进行了定量变体结合构象分析。这是通过对研究的1,3-二取代尿嘧啶衍生物系列中的每个分子采用配体-受体对接算法来实现的。这种计算算法可用于分析真正的分子情况及其通过化学键的受控断裂而创建的简化的分子输入线输入系统（SMILES）转换，从而生成最长的SMILES分子链（LoSMoC）和分支SMILES （BraS）构象。该研究确定了最活跃的抗HIV分子，并分析了它们的特殊和相关结合片段（化学警报），以及记录的能量和几何对接结果（即结合能和亲和能以及结合的表面积和体积） ）。还产生了有关LoSMoc和BraS构象类型的配体-受体口袋结合效率的清晰计算证据，从而证实了它们较早的存在（如变异定量结构-活性关系，变异QSAR所示）作为分子与分子之间的活性中间体。细胞转导过程。

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