Discovery of Natural Dual Inhibitors from ZINC Database Targeting Thymic Stromal Lymphopoietin (TSLP) and Interleukin-33 (IL-33) as Potential Anti-Allergy Agents - MD Simulation XVG Files and Complex PDB Files (Docking Results)

This repository contains XVG files representing both unbound and ligand-bound complexes of TSLP and IL33 proteins (Output of MD Simualtions). Additionally, it includes the PDB files corresponding to these complexes for both TSLP and IL33 (Output of docking calculation).

Manuscript Title: Discovery of Natural Dual Inhibitors from ZINC Database Targeting Thymic Stromal Lymphopoietin (TSLP) and Interleukin-33 (IL-33) as Potential Anti-Allergy Agents

本数据集所属代码仓库存储有XVG格式文件，涵盖胸腺基质淋巴细胞生成素（TSLP）与白细胞介素-33（IL-33）蛋白的未结合态及配体结合态复合物相关数据，均为分子动力学模拟输出结果。此外，该仓库还包含对应上述复合物的PDB格式文件，均为分子对接计算的输出结果。

论文标题：从ZINC数据库中发现靶向胸腺基质淋巴细胞生成素（TSLP）与白细胞介素-33（IL-33）的天然双重抑制剂，作为潜在抗变态反应药物