PDF(Pubmed)
Abstract：
In India, breast cancer is the most common cause of mortality for women and has the potential to spread to other body organs. As a transcription factor, interactions with the estrogen receptor (ER) alpha are primarily responsible for the development of malignant tumors. Aromatase inhibitors are the most often used treatment for ER(+) breast cancer. Various synthetic compounds have been developed over the years to block the aromatase receptor, however, the majority of them are hazardous and cause multidrug resistance. So, combating these natural drugs can be prioritized. The current study was conducted to investigate the anticancer potential of Lagenaria siceraria phytoconstituents against breast cancer target protein (PDB ID: 3EQM) based on a literature review. In this study, 34 Lagenaria siceraria ligands were chosen, and the structure of the human aromatase receptor was acquired from the protein data bank. For those natural chemicals, molecular docking, drug-likeness, toxicity, and molecular dynamics were used to evaluate and analyse their anti-breast cancer activity. Five substances, 2,3-Diphenyl quinoxaline, 17-Acetoxy pregnolone, Benzyl-d-glucoside, Ergostenol acetate, and Stigmast-7-en-3-ol, shown higher binding affinity than Tamoxifen, signaling their potential use in breast cancer treatment.
摘要：
在印度,乳腺癌是女性最常见的死亡原因，并有可能扩散到其他身体器官。作为转录因子,与雌激素受体（ER）α的相互作用是恶性肿瘤发展的主要原因。芳香化酶抑制剂是ER(+)乳腺癌最常用的治疗方法。多年来已经开发了各种合成化合物来阻断芳香酶受体，然而,它们中的大多数是危险的，并导致多重耐药性。所以,打击这些天然药物可以优先考虑。本研究是在文献综述的基础上进行的，旨在研究Lagenariasiceraria植物成分对乳腺癌靶蛋白（PDBID：3EQM）的抗癌潜力。在这项研究中,选择了34个Lagenariasiceraria配体，人类芳香酶受体的结构是从蛋白质数据库获得的。对于那些天然化学物质，分子对接,药物相似，毒性,和分子动力学用于评估和分析其抗乳腺癌活性。五种物质,2,3-二苯基喹喔啉,17-乙酰氧基孕酮，苄基-d-葡萄糖苷，醋酸麦角烯醇，和Stigmast-7-en-3-ol，显示出比他莫昔芬更高的结合亲和力，它们在乳腺癌治疗中的潜在用途。
