Samajdar Saptarshi, Mondal Prasenjit
Department of Pharmaceutical Technology, Brainware University, 328, Ramkrishnapur Road, Kolkata, India.
In Silico Pharmacol. 2023 Jul 29;11(1):19. doi: 10.1007/s40203-023-00155-3. eCollection 2023.
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 phytoconstituents against breast cancer target protein (PDB ID: 3EQM) based on a literature review. In this study, 34 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.
在印度，乳腺癌是女性最常见的死亡原因，并且有可能扩散到身体的其他器官。作为一种转录因子，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。芳香酶抑制剂是最常用于治疗ER（+）乳腺癌的药物。多年来已开发出各种合成化合物来阻断芳香酶受体，然而，其中大多数具有危险性并会导致多药耐药性。因此，可以优先考虑对抗这些天然药物。基于文献综述，本研究旨在调查植物成分对乳腺癌靶蛋白（PDB ID：3EQM）的抗癌潜力。在本研究中，选择了34种配体，并从蛋白质数据库中获取了人类芳香酶受体的结构。对于这些天然化学物质，使用分子对接、类药性、毒性和分子动力学来评估和分析它们的抗乳腺癌活性。五种物质，2,3-二苯基喹喔啉、17-乙酰氧基孕烯醇酮、苄基-D-葡萄糖苷、醋酸麦角甾烯醇和豆甾-7-烯-3-醇，显示出比他莫昔芬更高的结合亲和力，表明它们在乳腺癌治疗中的潜在用途。
