Background: The lungs are directly exposed to pollutants, pathogens, allergens, and chemicals, which might lead to physiological disorders. During the Bhopal gas disaster, the lungs of the victims were exposed to various chemicals. Here, using molecular modelling studies, we describe the effects of these chemicals (Dimethyl urea, Trimethyl urea, Trimethyl isocyanurate, Alphanaphthol, Butylated hydroxytoluene and Carbaryl) on pulmonary immune proteins.

Objectives: In the current study, we performed molecular modelling methods like molecular docking and molecular dynamics simulation studies to identify the effects of hydrolytic products of MIC and dumped residues on the pulmonary immune proteins.

Methods: Molecular docking studies of (Dimethyl urea, Trimethyl urea, Trimethyl isocyanurate, Alphanaphthol, Butylated hydroxytoluene and Carbaryl) on pulmonary immune proteins was performed using the Autodock 4.0 tool, and gromacs was used for the molecular dynamics simulation studies to get an insight into the possible mode of protein-ligand interactions. Further, in silico ADMET studies was performed using the TOPKAT protocol of discovery studio.

Results: From docking studies, we found that surfactant protein-D is inhibited most by the chemicals alphanaphthol (dock score, -5.41Kcal/mole), butylated hydroxytoluene (dock score,-6.86 Kcal/mole), and carbaryl (dock score,-6.1 Kcal/mole). To test their stability, the obtained dock poses were placed in a lipid bilayer model system mimicking the pulmonary surface. Molecular dynamics simulations suggest a stable interaction between surfactant protein-D and carbaryl.

Conclusion: This, study concludes that functioning of surfactant protein-D is directly or indirectly affected by the carbaryl chemical, which might account for the increased susceptibility of Bhopal gas disaster survivors to pulmonary tuberculosis.

背景：肺部直接暴露于污染物，病原体，过敏原和化学物质，这可能会导致生理疾病。在博帕尔瓦斯灾难期间，受害者的肺部暴露于各种化学物质。在这里，使用分子建模研究，我们描述了这些化学物质（二甲基尿素，三甲基尿素，三甲基异氰脲酸酯，Alphanaphthol，丁基化羟基甲苯和Carbaryl）对肺免疫蛋白的影响。

目的：在本研究中，我们进行了分子建模方法，如分子对接和分子动力学模拟研究，以鉴定MIC的水解产物和倾倒的残留物对肺免疫蛋白的影响。

方法：使用Autodock 4.0工具进行了对二甲基尿素，三甲基尿素，三甲基异氰脲酸酯，Alphanaphthol，丁基化羟基甲苯和Carbaryl与肺免疫蛋白的分子对接研究，并使用gromacs进行了分子动力学模拟研究，以了解蛋白质-配体相互作用的可能模式。此外，使用发现工作室的TOPKAT协议进行了计算机模拟ADMET研究。

结果：从对接研究中，我们发现表面活性剂蛋白D受化学药品α-萘酚（码头评分，-5.41Kcal / mol），丁基化羟基甲苯（码头评分，-6.86 Kcal / mol）和西维因（码头评分， -6.1大卡/摩尔）。为了测试其稳定性，将获得的对接姿势放置在模拟肺表面的脂质双层模型系统中。分子动力学模拟表明表面活性剂蛋白D和西维因之间具有稳定的相互作用。

结论：这项研究得出结论，表面活性剂蛋白D的功能直接或间接受西维因化学物质的影响，这可能解释了博帕斯气体灾难幸存者对肺结核的敏感性增加。