Department of Bioscience and Biotechnology, Banasthali University, Vanasthali, Rajasthan, 304022, India.
Biomedical Informatics Centre, ICMR-Regional Medical Research Centre, Bhubaneswar, Odisha, 751 023, India.
Exp Cell Res. 2020 Sep 1;394(1):112126. doi: 10.1016/j.yexcr.2020.112126. Epub 2020 May 30.
Hypoxia-inducible factor-1 alpha (HIF-1α) has been recognized as one of the essential regulators that is expressed in greater levels in pancreatic cancer (PC) and is connected with poor prognosis. Resveratrol was identified as a natural compound with many biological functions, with anti-inflammatory, antioxidant, and anticancer effects that inhibit the proliferation and progression of PC cells caused by HIF-1α. The current investigation explored the binding affinity and ligand efficacy of resveratrol against HIF-1α using an in silico approach, and the execution of molecular dynamics simulation (MDS) increased the prediction precision of these outcomes. This is the first study that provides an in silico characterization of the interaction between resveratrol and HIF-1α and its spatial structural arrangements in pancreatic cancer therapy, providing an in-depth analysis of their drug target interactions.
缺氧诱导因子-1 阿尔法（HIF-1α）已被确认为在胰腺癌（PC）中表达水平更高的必需调节因子之一，与预后不良有关。白藜芦醇被确定为一种具有许多生物功能的天然化合物，具有抗炎、抗氧化和抗癌作用，可抑制由 HIF-1α 引起的 PC 细胞的增殖和进展。目前的研究采用计算方法探讨了白藜芦醇对 HIF-1α 的结合亲和力和配体效力，分子动力学模拟（MDS）的执行提高了这些结果的预测精度。这是第一项提供白藜芦醇与 HIF-1α 相互作用及其在胰腺癌治疗中的空间结构排列的计算特征描述的研究，深入分析了它们的药物靶标相互作用。
