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 α (HIF-1α) 已被认为是重要的调节因子之一，在胰腺癌 (PC) 中表达水平较高，且与不良预后相关。白藜芦醇被认为是一种具有多种生物学功能的天然化合物，具有抗炎、抗氧化和抗癌作用，可抑制HIF-1α引起的PC细胞的增殖和进展。目前的研究使用计算机方法探索了白藜芦醇对 HIF-1α 的结合亲和力和配体功效，并且分子动力学模拟 (MDS) 的执行提高了这些结果的预测精度。这是第一项对白藜芦醇和 HIF-1α 之间的相互作用及其在胰腺癌治疗中的空间结构排列进行计算机表征的研究，从而深入分析了它们的药物靶标相互作用。