在化合物数据库中找到结构相似的化合物是当前药物发现方法中非常高效且广泛使用的。最受信任和遵循的相似性索引方法是Tanimoto相似性索引法。表观遗传蛋白如组蛋白去乙酰化酶（HDACs）抑制剂通常被用来治疗癌症，但最近才被研究其对风湿性关节炎（RA）的可能有效性。已经鉴定和用于抑制HDACs的合成药物包括SAHA，它被用来抑制不同类别的HDACs的活性。由于SAHA据报道能够抑制许多不同类型的HDACs的活性，因此被选为重要的化合物。使用UNPD数据库作为参考，采用ChemmineR的Tanimoto索引方法，找到了来自Aglaia leptantha化合物的aglaithioduline与SAHA的分子指纹具有约70％的相似性。Aglaithioduline在A. leptantha的壳和果实中丰富存在。针对HDAC8蛋白靶点进行了与aglaithioduline的体外研究，结果显示它们有-8.5千卡/摩尔的结合亲和力。使用Gromacs进行分子动力学模拟，将目标与aglaithioduline的RMSD、RMSF、紧密度和SASA图与共结晶配体（SAHA）系统进行了比较，结果显示非常稳定。研究结果支持使用A. leptantha和A. edulis在印度传统医学中用于类似RA的与疼痛相关的疾病的治疗。因此，我们的研究呼吁进一步研究A. leptantha和A. edulis对其通过靶向表观遗传变化治疗RA的潜在用途，采用体内和体外研究。

Finding structurally similar compounds in compound databases is highly efficient and is widely used in present-day drug discovery methodology. The most-trusted and -followed similarity indexing method is Tanimoto similarity indexing. Epigenetic proteins like histone deacetylases (HDACs) inhibitors are traditionally used to target cancer, but have only been investigated very recently for their possible effectiveness against rheumatoid arthritis (RA). The synthetic drugs that have been identified and used for the inhibition of HDACs include SAHA, which is being used to inhibit the activity of HDACs of different classes. SAHA was chosen as a compound of high importance as it is reported to inhibit the activity of many HDAC types. Similarity searching using the UNPD database as a reference identified aglaithioduline from the Aglaia leptantha compound as having a ~70% similarity of molecular fingerprints with SAHA, based on the Tanimoto indexing method using ChemmineR. Aglaithioduline is abundantly present in the shell and fruits of A. leptantha. In silico studies with aglaithioduline were carried out against the HDAC8 protein target and showed a binding affinity of -8.5 kcal mol. The complex was further subjected to molecular dynamics simulation using Gromacs. The RMSD, RMSF, compactness and SASA plots of the target with aglaithioduline, in comparison with the co-crystallized ligand (SAHA) system, showed a very stable configuration. The results of the study are supportive of the usage of A. leptantha and A. edulis in Indian traditional medicine for the treatment of pain-related ailments similar to RA. Our study therefore calls for further investigation of A. leptantha and A. edulis for their potential use against RA by targeting epigenetic changes, using in vivo and in vitro studies.