Allergens have the ability to enter the body and cause illness. Leukotriene is the widespread allergen which could stimulate mast cells to discharge histamine which causes allergy symptoms. An effective strategy for treating leukotriene-induced allergy is to find the inhibitors of leukotriene or histamine activity from phytochemicals. For this purpose, a library of 8,500 phytochemicals was generated using MOE software. The structures of histamine-1 receptor and cysteinyl leukotriene receptor-1 were predicted by the homology modeling method through the SWISS model. The phytochemicals were docked with predicted structures of histamine-1 and cysteinyl leukotriene receptor-1 in MOE software to determine the binding affinity of the phytochemicals against the targets. Moreover, chemoinformatics properties and ADMET of phytochemicals were assessed to find the drug likeness behavior of compounds. Compound ID 10054216 has the lowest -score value for H-1 receptor that is -18.9186 kcal/mol which is lower than the value of standard -15.167 kcal/mol. The other compounds 393471, 71448939, 10722577, and 442614 also showed good -score values than the standard. Moreover, compound ID 11843082 has the lowest -score value for CL1R that is -15.481 kcal/mol which is lower than the value of standard -12.453 kcal/mol. The other compounds 72284, 5282102, 66559251, and 102506430 also showed good -score values than the standard. In this research article, we performed molecular docking to find the best inhibitors against H1R and CL1R and their antiallergic efficacy. This in silico knowledge will be helpful in near future for the design of novel, safe, and less costing H-1 receptor and CL1R inhibitors with the aim to improve human life quality.

中文翻译：

---

通过分子对接法筛选预期的植物化合物作为H1R和CL1R抑制剂及其抗过敏作用

过敏原具有进入人体并引起疾病的能力。白三烯是广泛的过敏原，可刺激肥大细胞释放组胺，引起过敏症状。治疗白三烯引起的过敏的有效策略是从植物化学物质中寻找白三烯或组胺活性的抑制剂。为此，使用MOE软件生成了8,500种植物化学物质的库。通过SWISS模型的同源性建模方法预测了组胺-1受体和半胱氨酰白三烯受体-1的结构。在MOE软件中将植物化学物质与组胺-1和半胱氨酸白三烯受体-1的预测结构对接，以确定植物化学物质对靶标的结合亲和力。此外，对化学信息学性质和植物化学成分的ADMET进行了评估，以发现化合物的药物相似行为。化合物ID 10054216具有最低的-为H-1受体的分数值，该值是-18.9186千卡/摩尔比-15.167千卡/ mol的标准的值。其它化合物393471，71448939，10722577，和442614个也显示出良好的-比标准得分值。此外，化合物ID 11843082的CL1R最低-得分值为-15.481 kcal / mol，低于标准的-12.453 kcal / mol的值。其他化合物72284、5282102、66555951和102506430也显示出良好的-得分值超过标准。在这篇研究文章中，我们进行了分子对接，以找到针对H1R和CL1R的最佳抑制剂及其抗过敏功效。这种计算机技术知识将在不久的将来对设计新型，安全且成本更低的H-1受体和CL1R抑制剂有所帮助，以改善人类生活质量。