PDF(Pubmed)
Abstract：
This research aimed to identify potential drug compounds from the ZINC15 molecule database that could effectively treat GnRH1R-related diseases. The study utilized molecular docking and molecular dynamics methods to achieve this goal, which is crucial in drug repurposing research. The virtual screening process involved analyzing known drug compounds using molecular docking. Additionally, molecular dynamics simulations and MM-GBSA were employed to evaluate the stability of the complexes and determine the interactions between the compounds and protein structure. As a result, this study provides significant insights for treating diseases such as endometriosis, uterine fibroids, and prostate cancer related to GnRH1R. The study also involved designing new drugs and identifying necessary molecular scaffolds.
摘要：
这项研究旨在从ZINC15分子数据库中确定可以有效治疗GnRH1R相关疾病的潜在药物化合物。本研究利用分子对接和分子动力学方法实现了这一目标,这对药物再利用研究至关重要。虚拟筛选过程涉及使用分子对接分析已知药物化合物。此外,分子动力学模拟和MM-GBSA用于评估复合物的稳定性并确定化合物与蛋白质结构之间的相互作用。因此,这项研究为治疗子宫内膜异位症等疾病提供了重要的见解，子宫肌瘤,与GnRH1R相关的前列腺癌。该研究还涉及设计新药和确定必要的分子支架。
