Identification of 6-(piperazin-1-yl)-1,3,5-triazine as a chemical scaffold with broad anti-schistosomal activities

This data record consists of nine datasets. <br>Dataset 1. RNAi-mediated knockdown of smp_138030/smmll-1.xlsx<br>Dataset 2. Schistosomula drug screen of putative SmMLL-1 inhibitors.xlsx<br>Dataset 3. Adult worm drug screen of putative SmMLL-1 inhibitors.xlsx<br>Dataset 4. Anti-schistosomal activity of compound 7 structural analogues (set two).xlsx<br>Dataset 5. Anti-schistosomula activity of the remaining compound 7 analogues.xlsx<br>Dataset 6. Miracidia drug screen.xlsx<br>Dataset 7. Raw data for EC50 and CC50 calculation.xlsx<br>Dataset 8. Schistosomula titration of compound 7.xlsx<br>Dataset 9. SEM images.pptxDataset 10. Somula microscopy images (related to Fig 3).pptxDataset 11. Somula microscopy images (Supp Fig 2).pptx<br><br>Dataset 1. RNAi-mediated knockdown of smp_138030/smmll-1.xlsx includes the raw data related to the qRT-PCR analysis(i.e. the CT values), the parasite motility (WormassayGP2 readings), egg count and the detection of H3K4 methylation (i.e. OD readings) following the RNAi-mediated knockdown of <i>smp_138030/smmll-1</i>. <br>Dataset 2. Schistosomula drug screen of putative SmMLL-1 inhibitors.xlsx includes the raw data (both phenotype and motility scores) of the drug screens (both 50 and 10 uM) on schistosomula of the putative SmMLL-1 inhibitors identified using an in silico virtual screening in the first paert of the study.<br>Dataset 3. Adult worm drug screen of putative SmMLL-1 inhibitors.xlsx includes the raw data (both parasite motility data and egg count) of the drug screen of compound 7 on <i>Schistosoma mansoni</i> adult worms. <br>Dataset 4. Anti-schistosomal activity of compound 7 structural analogues (set two).xlsx includes the raw data of the drug screen of the second set of compounds. For each compound, both phenotype and motility scores of the drug screens (both 50 and 10 uM) on schistosomula were reported. Raw data (both parasite motility data and egg count) of the drug screen on adult worm (single-point concentration, 12.50 uM) were reported only for the compounds identified as hit at 10 uM on the larva stage. <br>Dataset 5. Anti-schistosomula activity of the remaining compound 7 analogues.xlsx includes the raw data of the drug screen of the third set of compounds. For each compound, both phenotype and motility scores of the drug screens (both 50 and 10 uM) on schistosomula were reported. Raw data (both parasite motility data and egg count) of the drug screen on adult worm (two concentration only, 12.50 uM and 6.25 uM) were reported only for the compounds identified as hit at 10 uM on the larva stage. <br>Dataset 6. Miracidia drug screen.xlsx includes the raw data of the miracidia drug screen of compound 7 (full titration) and its most active structural analogues (single-point concentration, 10uM). <br>Dataset 7. Raw data for EC50 and CC50 calculation.xlsx includes the raw data of the schistosomula drug screens (both phenotype and motility scores) and MTT assay on HepG2 cells for each compound displaying an anti-schistosomal activity below 10 uM on the larva stage. The EC₅₀ and CC₅₀ values were calculated based on these raw data.<br>Dataset 8. Schistosomula titration of compound 7.xlsx includes the raw data (both phenotype and motility scores) of the full titration of compound 7 on schistosomula larva stage.<br>Dataset 9. SEM images.pptx includes the scanning electron microscopy (SEM) images revealing extensive damage in worms treated with a sub-lethal concentration (12.5 µM) of compound 7 when compared to control worms (DMSO).Dataset 10. Somula microscopy images (related to Fig 3).pptx includes images derived from the drug screen on schistosomula performed with the high-content imaging platform Roboworm. These images are the original files used to prepare Panel C of Fig 3.<br>Dataset 11. Somula microscopy images (Supp Fig 2).pptx includes images derived from the drug screen on schistosomula performed with the high-content imaging platform Roboworm. These images are the original files used to prepare Panel B of Supp Fig 2.

本数据集包含9个数据文件。
数据集1. RNAi介导的smp_138030/smmll-1基因敲低.xlsx：包含针对<i>smp_138030/smmll-1</i>进行RNA干扰介导的基因敲低后，与实时定量反转录PCR（quantitative real-time PCR，qRT-PCR）分析相关的原始数据（即CT值）、寄生虫活力（WormassayGP2读数）、虫卵计数以及组蛋白H3K4甲基化检测结果（即光密度OD读数）。
数据集2. 推定SmMLL-1抑制剂的血吸虫童虫药物筛选.xlsx：包含本研究第一阶段通过计算机虚拟筛选得到的推定SmMLL-1抑制剂，在50 μM和10 μM浓度下对血吸虫童虫进行药物筛选的原始数据（包括表型评分与活力评分）。
数据集3. 推定SmMLL-1抑制剂的成虫药物筛选.xlsx：包含化合物7针对曼氏血吸虫（Schistosoma mansoni）成虫进行药物筛选的原始数据（包括寄生虫活力数据与虫卵计数）。
数据集4. 化合物7结构类似物（第二组）的抗血吸虫活性.xlsx：包含第二组化合物的药物筛选原始数据。针对每一种化合物，均报告了其在50 μM和10 μM浓度下对血吸虫童虫进行药物筛选的表型评分与活力评分；仅针对在幼虫阶段10 μM浓度下被鉴定为活性命中的化合物，报告了其在成虫药物筛选（单点浓度12.50 μM）中的原始数据（包括寄生虫活力数据与虫卵计数）。
数据集5. 剩余化合物7结构类似物的抗血吸虫童虫活性.xlsx：包含第三组化合物的药物筛选原始数据。针对每一种化合物，均报告了其在50 μM和10 μM浓度下对血吸虫童虫进行药物筛选的表型评分与活力评分；仅针对在幼虫阶段10 μM浓度下被鉴定为活性命中的化合物，报告了其在成虫药物筛选（仅两个浓度：12.50 μM与6.25 μM）中的原始数据（包括寄生虫活力数据与虫卵计数）。
数据集6. 毛蚴药物筛选.xlsx：包含化合物7（全浓度梯度）及其活性最高的结构类似物（单点浓度10 μM）的毛蚴药物筛选原始数据。
数据集7. EC₅₀与CC₅₀计算原始数据.xlsx：包含在幼虫阶段抗血吸虫活性低于10 μM的每一种化合物，其血吸虫童虫药物筛选原始数据（包括表型评分与活力评分）以及针对HepG2细胞的MTT检测（MTT assay）原始数据。本数据集的原始数据用于计算半数有效浓度（EC₅₀）与半数细胞毒性浓度（CC₅₀）。
数据集8. 化合物7的血吸虫童虫浓度梯度试验.xlsx：包含化合物7在血吸虫童虫幼虫阶段进行全浓度梯度试验的原始数据（包括表型评分与活力评分）。
数据集9. 扫描电镜图像.pptx：包含扫描电子显微镜（scanning electron microscopy, SEM）图像，展示了经亚致死浓度（12.5 μM）化合物7处理的血吸虫与对照组（二甲基亚砜dimethyl sulfoxide, DMSO）处理的蠕虫相比，出现的广泛损伤情况。
数据集10. 童虫显微镜图像（对应图3）.pptx：包含通过高内涵成像平台Roboworm对血吸虫童虫进行药物筛选得到的图像文件，这些原始文件用于制作图3的C组面板。
数据集11. 童虫显微镜图像（补充图2）.pptx：包含通过高内涵成像平台Roboworm对血吸虫童虫进行药物筛选得到的图像文件，这些原始文件用于制作补充图2的B组面板。