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Hybrid computational simulation and modeling assisted structural analysis of anti-tubercular molecules

机译：抗结核分子的混合计算模拟和建模辅助结构分析

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Tuberculosis (TB), a leading cause of death worldwide, in association with HIV-AIDS and the emergence of multi-drug resistance (MDR) or extensively drug resistance (XDR) strains, has created necessity to develop new class of anti-tubercular drug. Strategic implementation of hybrid computational simulation and searching method has been used to analyze and explore new chemical entity effective against MDR Tuberculosis strains. Initially a ligand-based pharmacophore hypothesis and 3D Quantitative structure activity relationship (QSAR) model with statistical significance (R~2=0.985, SD=0.146, Pearson R=0.936, Q2= 0.849, R~2_(Pred)=0.851, Q~2_((F2)), =0.854) was generated by well validated algorithm. Concurrently molecular docking analysis was performed by considering three individual grid points of InhA enzyme. Moreover Ligand-based pharmacophoric model was drastically re-assessed against receptor-based docking simulation model to authenticate this in silico trialing. The docking analysis indicates that this class of ligands nicely occupies the hydrophobic pocket of InhA enzyme, which is an important feature of direct InhA inhibitors and it reveals that the chemical entities can inhibit the aforementioned enzyme without activating katG (a catalase/peroxidase enzyme) enzyme pathway.
机译：结核病（TB），死亡全世界的主要原因，在协会与艾滋病和多药耐药（MDR）或广泛耐药性（XDR）菌株的出现，创造了必要开发新一类抗结核病药物。混合计算模拟和搜索方法的战略实施已经用于分析和探索对患有MDR结核病菌株有效的新化学实体。最初具有统计显着性的配体基药长假设和3D定量结构活动关系（QSAR）模型（R〜2 = 0.985，SD = 0.146，Pearson r = 0.936，Q2 = 0.849，R〜2_（Pred）= 0.851，Q通过良好的验证算法产生〜2 _（（F2）），= 0.854）。通过考虑三个单独的Inha酶网格来进行同伴分子对接分析。此外，基于配体的药物模型对受体的对接模拟模型进行了大大重新评估，以在硅试验中验证这一点。对接分析表明，这类配体很好地占据Inha酶的疏水袋，这是直接inha抑制剂的重要特征，并且揭示了化学实体可以抑制前述酶而不激活Katg（过氧化氢酶/过氧化物酶）酶途径。

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