Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, 4169-007 Porto, Portugal.
School of Chemistry and Physics University of Kwazulu-Natal Private Bag X54001, Durban, 4000, South Africa.
J Mol Graph Model. 2021 Jun;105:107900. doi: 10.1016/j.jmgm.2021.107900. Epub 2021 Mar 16.
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.
一组被称为三萜类化合物的生物活性化合物，通常存在于植物材料中，已被测试具有营养和药物活性。这些植物成分被称为营养药物，并被用作治疗剂。在这项研究中，我们探索了白桦脂酸（BA）、齐墩果酸（OA）、熊果酸（UA）和齐墩果酸（MA）与 FadA5 的相互作用。研究已经确定 FadA5，一种三功能酶样硫酯酶，是抑制结核分枝杆菌的靶标。该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。对四种五环三萜类化合物与 FadA5 结合的分析表明，它们对 FadA5 具有明显的生物活性。应用两种或更多理论模型来揭示配体-酶结合能，可以为准确预测和验证结合亲和力铺平道路。
