A group of bioactive compounds known as triterpenoids, which are often found in plant materials, have been tested to possess nutritional and pharmaceutical activity. These plant components are referred to as nutraceuticals, and are used as therapeutic agents. In this study, we explore the interactions of betulinic acid (BA), oleanolic acid (OA), ursolic acid (UA), and maslinic acid (MA) against FadA5. Studies have identified FadA5, a trifunctional enzyme-like thiolase, as a target towards Mycobacterium tuberculosis inhibition. The investigation involves molecular dynamics (MD) and hybrid quantum mechanics/molecular mechanics (QM/MM) applications. Analyses of the four pentacyclic triterpenoids binding to FadA5 showed appreciable bioactivity against FadA5. The application of two or more theoretical models to unravel ligand—enzyme binding energies can pave the way for accurate binding affinity prediction and validation.

一组常见于植物材料中的称为三萜的生物活性化合物经测试具有营养和药物活性。这些植物成分被称为营养保健品，并被用作治疗剂。在这项研究中，我们探讨了桦木酸（BA），齐墩果酸（OA），熊果酸（UA）和山楂酸（MA）对FadA5的相互作用。研究发现，FadA5是一种三功能酶样硫解酶，可作为结核分枝杆菌的靶标抑制。研究涉及分子动力学（MD）和混合量子力学/分子力学（QM / MM）应用。四个与FadA5结合的五环三萜类化合物的分析表明，它对FadA5具有明显的生物活性。将两个或更多个理论模型应用于解离配体-酶结合能可以为准确的结合亲和力预测和验证铺平道路。