Institute of Chemistry, College of Arts and Sciences, University of the Philippines Los, Baños, Laguna, Philippines.
Computational Interdisciplinary Research Laboratories, University of the Philippines Los, Baños, Laguna, Philippines.
J Biomol Struct Dyn. 2023 Apr;41(7):2660-2666. doi: 10.1080/07391102.2022.2036240. Epub 2022 Feb 9.
Asian corn borer (ACB) is a destructive insect pest of corn and causes up to 80% yield reduction in the Philippines. Synthetic insecticides have been used to control ACB but they pose a risk to human health and the environment. The use of synergists increases insecticide effectiveness and decreases the frequency of insecticide application. In line with this principle, we performed screening of phytochemicals from bayati against glutathione-s-transferase (GST), one of the important detoxifying enzymes of ACB. Homology modeling was done to generate an acceptable three-dimensional protein structure (OfGST). Through ensemble molecular docking, we found that three phytosterols (stigmasterol, lupeol, and gamma-sitosterol) from bayati have a higher binding affinity to OfGST than glutathione, its natural substrate. Molecular dynamics simulation revealed that lupeol and gamma-sitosterol have a greater stabilizing effect on OfGST than stigmasterol, as supported by the RMSD, radius of gyration, and SASA plots of all complexes.Communicated by Ramaswamy H. Sarma.
亚洲玉米螟是玉米的一种破坏性害虫，在菲律宾可导致高达 80%的产量减少。合成杀虫剂已被用于防治亚洲玉米螟，但它们对人类健康和环境构成威胁。增效剂的使用可以提高杀虫剂的效果，减少杀虫剂的使用频率。根据这一原则，我们对来自 bayati 的植物化学物质进行了筛选，以对抗亚洲玉米螟的一种重要解毒酶——谷胱甘肽-S-转移酶（GST）。通过同源建模生成了可接受的三维蛋白结构（OfGST）。通过整体分子对接，我们发现来自 bayati 的三种植物甾醇（豆甾醇、羽扇豆醇和γ-谷甾醇）与 GST 的天然底物谷胱甘肽相比，对 OfGST 具有更高的结合亲和力。分子动力学模拟表明，与豆甾醇相比，羽扇豆醇和γ-谷甾醇对 OfGST 具有更大的稳定作用，这得到了所有复合物 RMSD、回转半径和 SASA 图的支持。由 Ramaswamy H. Sarma 交流。
