MicroRNA (miRNA) 通过与 3'-非翻译区 (3'-UTR) 的序列特异性相互作用选择性诱导信使 RNA (mRNA) 的翻译降解，从而在癌症进展中发挥至关重要的作用。 miRNA 的潜在靶向已被认为是研究不同癌症类型生物学进展的重要途径。因此，通过植物化学物质靶向 pri-miRNA 和 pre-miRNA 成为抗癌治疗领域的一种可行策略。在植物化学物质中，三萜类化合物因其在对抗多种癌症方面的化疗和化学预防能力而获得了广泛的认可。迄今为止，关于三萜类化合物和 miRNA 之间分子相互作用的文献还很少。本研究的主要目的是识别可作为特定 miRNA 调节剂的潜在三萜类化合物，即 pri-miRNA-19b-2、pre-miR21、microRNA 20b、pri-miRNA-208a、pri-miRNA-378a、pri -miRNA-320b-2 和 pri-miRNA-300，通过使用计算机研究实现。该研究主要集中于对三萜类化合物进行药物相似性、计算机辅助毒性和药代动力学预测研究。此外，还采用分子对接和模拟技术来研究这些化合物。尽管积雪草酸、羽扇豆醇和普里季莫林能够通过所有毒性测试，但研究的三萜类化合物显示出具有药物样特征。在进行对接的三萜类化合物中，pritimerin在与pri-miR-378a相互作用期间具有-10.9kcal/mol的显着结合能。分子动力学模拟证明了pritimerin和miRNA复合物之间的稳定相互作用。因此，pritimerin 有潜力充当致癌 miRNA 的调节剂，由于其对 miRNA 活性的定制调节，使其成为癌症预防和治疗的有前途的候选者。版权所有 © 2023 Elsevier B.V. 保留所有权利。

MicroRNAs (miRNAs) play a crucial role in cancer progression by selectively inducing translational degradation of messenger RNA (mRNA) via sequence-specific interactions with the 3'-untranslated region (3'-UTR). The potential targeting of miRNA has been recognized as a significant avenue for investigating the biological progression of diverse cancer types. Consequently, targeting of pri-miRNA and pre-miRNA by phytochemicals emerges as a viable strategy in the realm of anticancer therapies. Among phytochemicals, triterpenoids have garnered significant recognition for their chemotherapeutic and chemopreventive capabilities in combating multiple cancers. To date, there is a dearth of literature about the molecular interactions between triterpenoids and miRNAs. The primary objective of this investigation is to discern the potential triterpenoids that can function as modulators for specific miRNAs, namely pri-miRNA-19b-2, pre-miR21, microRNA 20b, pri-miRNA-208a, pri-miRNA-378a, pri-miRNA-320b-2, and pri-miRNA-300, achieved through the use of in-silico investigations. The study primarily focused on performing drug-likeness, computer-aided toxicity, and pharmacokinetic prediction studies for triterpenoids. Furthermore, molecular docking and simulation techniques were employed to investigate these compounds. The triterpenoids studied were shown to have drug-likeness characteristics, although asiatic acid, lupeol, and pristimerin were able to pass all toxicity tests. Among the triterpenoids that underwent docking, pristimerin had a significant binding energy of -10.9 kcal/mol during its interaction with pri-miR-378a. The stable interaction between the pristimerin and miRNA complex was demonstrated by molecular dynamics simulation. As a result, pristimerin has the potential to act as a modulator of carcinogenic miRNAs, making it a promising candidate for cancer prevention and treatment due to its tailored modulation of miRNA activity.Copyright © 2023 Elsevier B.V. All rights reserved.