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首页> 外文会议>Basic Science International Conference >In silico Approach for Revealing the Anti-Breast Cancer and Estrogen Receptor Alpha Inhibitory Activity of Artocarpus altilis
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In silico Approach for Revealing the Anti-Breast Cancer and Estrogen Receptor Alpha Inhibitory Activity of Artocarpus altilis

机译：在揭示抗乳腺癌和雌激素受体α抑制活性的硅藻土抑制活性的方法

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Estrogen receptor alpha (ERa) is a common target for breast cancer treatment and is mainly involved in cell proliferation. Breadfruit (Artocarpus altilis) is a well-known traditional herb that has anticancer potential, specifically for inhibiting breast cancer proliferation. This study sought to identify the active compound from breadfruit as a candidate ERa inhibitor. This study used flavonoid compounds as anticancer candidates. Eleven flavonoids compounds were considered, including: cycloaltilisin 7, isocyclomorusin, cyclomorusin, cycloaltilisin, cyclomulberrin, isocyclomulberrin, quercetin, cyclocommunal, artocarpin, artonin E, and morusin. Research was conducted using the exploratory descriptive method. The first step was ligand and receptor preparation before the docking process using VegaZZ. The molecular docking process was calculated using AutoDock Vina in PyRx v.0.8. The docking site was predicted in the inhibitory site of ERa based on the control drug (tamoxifen). Screening for the best docking complex was considered according to highest binding affinity and accurate binding site. The selected compounds were predicted for pharmacokinetics to evaluate the possibility of absorption in the human intestinal tract. The potential of the active drug to pass the membrane was assessed based on the Lipinski rule of five. Finally, the biological process of the best compound was identified using PASS SERVER to explain the accuracy before conducting the experiment in the laboratory. The results suggest that isocyclomorusin had the lowest binding affinity (8.4 kcal/mol) and this compound could act as an anti-neoplastic (Pa> 0.7) towards breast cancer. Isocyclomorusin could be easily absorbed in the human intestine due to an HIA+ score above 0.9 and could pass the bilayer membrane in breast cancer cells because it meets the Lipinski rule of five standard. Based on the results of this stady, it appears that isocyclomorusin is a potential candidate for anti- breast cancer
机译：雌激素受体α（ERA）是乳腺癌治疗的常见目标，主要参与细胞增殖。面包果（Artocarpus Altilis）是一种着名的传统草药，具有抗癌潜力，专门用于抑制乳腺癌增殖。该研究寻求从面包果鉴定为候选时代抑制剂的活性化合物。本研究使用黄酮类化合物作为抗癌候选者。考虑了11种黄酮化合物，包括：环脂素7，异束素，环素素，环状菌株，环状血清素，苯酮蛋白，槲皮素，槲皮素，环法，阿尔科普林，Artonin E和Morusin。使用探索性描述方法进行研究。第一步是配体和受体制备在使用VEGAZZ过程之前。使用Autodock Vina在Pyrx V.0.8中计算分子对接过程。基于对照药物（Tamoxifen），预测了对接部位的ERA抑制部位。根据最高结合亲和力和准确的结合位点，考虑对最佳对接复合物进行筛选。预计所选化合物对于药代动力学来评估人肠道中吸收的可能性。基于5的Lipinski规则评估活性药物通过膜的电位。最后，使用通过服务器识别最佳化合物的生物过程来解释在实验室进行实验之前的准确性。结果表明，异氰染色剂具有最低结合亲和力（8.4千卡/摩尔），该化合物可作为抗肿瘤癌（PA> 0.7）朝向乳腺癌。 Isocyclomorusin由于HIA +得分在0.9以上的S分数，并且可以通过乳腺癌细胞的双层膜来容易地吸收，因为它符合五个标准的Lipinski规则。基于该Stady的结果，Isocyclomorusin似乎是抗乳腺癌的潜在候选者

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